butane;N,N-dimethylpropan-1-amine;heptane;hexane;1-methyl-2-nitrobenzene;1-methyl-3-nitrobenzene;1-methyl-4-nitrobenzene;1-(4-methylphenyl)ethanone;2-methylpyridine;3-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;octane;pentane;propane

C104H157F9N6O10 — CID 161059806

IUPACbutane;N,N-dimethylpropan-1-amine;heptane;hexane;1-methyl-2-nitrobenzene;1-methyl-3-nitrobenzene;1-methyl-4-nitrobenzene;1-(4-methylphenyl)ethanone;2-methylpyridine;3-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;octane;pentane;propane
SMILESCC(=O)c1ccc(C)cc1.CCC.CCCC.CCCCC.CCCCCC.CCCCCCC.CCCCCCCC.CCCN(C)C.Cc1ccc(OC(F)(F)F)cc1.Cc1ccc([N+](=O)[O-])cc1.Cc1cccc(OC(F)(F)F)c1.Cc1cccc([N+](=O)[O-])c1.Cc1ccccc1OC(F)(F)F.Cc1ccccc1[N+](=O)[O-].Cc1ccccn1.Cc1cccnc1
InChIInChI=1S/C9H10O.3C8H7F3O.C8H18.3C7H7NO2.C7H16.2C6H7N.C6H14.C5H13N.C5H12.C4H10.C3H8/c1-7-3-5-9(6-4-7)8(2)10;1-6-2-4-7(5-3-6)12-8(9,10)11;1-6-3-2-4-7(5-6)12-8(9,10)11;1-6-4-2-3-5-7(6)12-8(9,10)11;1-3-5-7-8-6-4-2;1-6-2-4-7(5-3-6)8(9)10;1-6-3-2-4-7(5-6)8(9)10;1-6-4-2-3-5-7(6)8(9)10;1-3-5-7-6-4-2;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-3-5-6-4-2;1-4-5-6(2)3;1-3-5-4-2;1-3-4-2;1-3-2/h3-6H,1-2H3;3*2-5H,1H3;3-8H2,1-2H3;3*2-5H,1H3;3-7H2,1-2H3;2*2-5H,1H3;3-6H2,1-2H3;4-5H2,1-3H3;3-5H2,1-2H3;3-4H2,1-2H3;3H2,1-2H3
InChIKeyUDGCPTUYFUACMB-UHFFFAOYSA-N
MW1822.41 g/mol
LogP34.68
Rot. Bonds24

About butane;N,N-dimethylpropan-1-amine;heptane;hexane;1-methyl-2-nitrobenzene;1-methyl-3-nitrobenzene;1-methyl-4-nitrobenzene;1-(4-methylphenyl)ethanone;2-methylpyridine;3-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;octane;pentane;propane

butane;N,N-dimethylpropan-1-amine;heptane;hexane;1-methyl-2-nitrobenzene;1-methyl-3-nitrobenzene;1-methyl-4-nitrobenzene;1-(4-methylphenyl)ethanone;2-methylpyridine;3-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;octane;pentane;propane (PubChem CID 161059806) has the molecular formula C104H157F9N6O10 and a molecular weight of 1822.41 g/mol. Its IUPAC name is butane;N,N-dimethylpropan-1-amine;heptane;hexane;1-methyl-2-nitrobenzene;1-methyl-3-nitrobenzene;1-methyl-4-nitrobenzene;1-(4-methylphenyl)ethanone;2-methylpyridine;3-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;octane;pentane;propane.

Molecular Properties

Compound Namebutane;N,N-dimethylpropan-1-amine;heptane;hexane;1-methyl-2-nitrobenzene;1-methyl-3-nitrobenzene;1-methyl-4-nitrobenzene;1-(4-methylphenyl)ethanone;2-methylpyridine;3-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;octane;pentane;propane
PubChem CID161059806
Molecular FormulaC104H157F9N6O10
Molecular Weight1822.41 g/mol
Exact Mass1821.18
IUPAC Namebutane;N,N-dimethylpropan-1-amine;heptane;hexane;1-methyl-2-nitrobenzene;1-methyl-3-nitrobenzene;1-methyl-4-nitrobenzene;1-(4-methylphenyl)ethanone;2-methylpyridine;3-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;octane;pentane;propane
SMILESCC(=O)c1ccc(C)cc1.CCC.CCCC.CCCCC.CCCCCC.CCCCCCC.CCCCCCCC.CCCN(C)C.Cc1ccc(OC(F)(F)F)cc1.Cc1ccc([N+](=O)[O-])cc1.Cc1cccc(OC(F)(F)F)c1.Cc1cccc([N+](=O)[O-])c1.Cc1ccccc1OC(F)(F)F.Cc1ccccc1[N+](=O)[O-].Cc1ccccn1.Cc1cccnc1
InChIInChI=1S/C9H10O.3C8H7F3O.C8H18.3C7H7NO2.C7H16.2C6H7N.C6H14.C5H13N.C5H12.C4H10.C3H8/c1-7-3-5-9(6-4-7)8(2)10;1-6-2-4-7(5-3-6)12-8(9,10)11;1-6-3-2-4-7(5-6)12-8(9,10)11;1-6-4-2-3-5-7(6)12-8(9,10)11;1-3-5-7-8-6-4-2;1-6-2-4-7(5-3-6)8(9)10;1-6-3-2-4-7(5-6)8(9)10;1-6-4-2-3-5-7(6)8(9)10;1-3-5-7-6-4-2;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-3-5-6-4-2;1-4-5-6(2)3;1-3-5-4-2;1-3-4-2;1-3-2/h3-6H,1-2H3;3*2-5H,1H3;3-8H2,1-2H3;3*2-5H,1H3;3-7H2,1-2H3;2*2-5H,1H3;3-6H2,1-2H3;4-5H2,1-3H3;3-5H2,1-2H3;3-4H2,1-2H3;3H2,1-2H3
InChIKeyUDGCPTUYFUACMB-UHFFFAOYSA-N
XLogP34.68
TPSA203.20 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001822.41
LogP ≤ 534.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze butane;N,N-dimethylpropan-1-amine;heptane;hexane;1-methyl-2-nitrobenzene;1-methyl-3-nitrobenzene;1-methyl-4-nitrobenzene;1-(4-methylphenyl)ethanone;2-methylpyridine;3-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;octane;pentane;propane with MolForge

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Related Compounds

8-[4-[4-nitro-2-(trifluoromethyl)phenoxy]naphthalen-1-yl]-6-[4-nitro-2-(trifluoromethyl)phenyl]-6H-1,7-naphthyridin-5-one
CID 141255106
1,3-Difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;2,5-dimethylbenzonitrile;2,5-dimethylfuran;1,4-dimethyl-2-nitrobenzene;1,4-dimethyl-2-(trifluoromethyl)benzene;2-fluoro-1,4-dimethylbenzene;2-methoxy-1,4-dimethylbenzene;1,2,4-trimethylpyrrole
CID 157070040
2-[2-(Difluoromethoxy)-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone;2-[2-(difluoromethoxy)-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-quinolin-6-ylethanone
CID 158073327
1,3-Difluoro-2-isocyano-4-(3-methoxyphenyl)benzene;2,4-difluoro-1-(3-methoxyphenyl)benzene;1,3-difluoro-4-(3-methoxyphenyl)-2-methylbenzene;[2,6-difluoro-3-(3-methoxyphenyl)phenyl]-(2,4-difluorophenyl)methanone;1-[2,6-difluoro-3-(3-methoxyphenyl)phenyl]-2,2,2-trifluoroethanone;[2,6-difluoro-3-(4-methoxy-2-pyridinyl)phenyl]-(4-methylphenyl)methanone;(2,4-difluorophenyl)-[3-[3-(dimethylamino)phenyl]-2,6-difluorophenyl]methanone;[3-[3-(dimethylamino)phenyl]-2,6-difluorophenyl]-(4-methylphenyl)methanone
CID 159049950
butane;N,N-dimethylpropan-1-amine;heptane;hexane;1-methyl-2-nitrobenzene;2-methylpyridine;3-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;octane;pentane;propane
CID 159274464
N-[4-[4-[3-(2,6-difluoro-3-pyridinyl)propanoyl]-3-methoxyphenyl]phenyl]-N-methylpropanamide;N-[4-[4-[3-(2,6-dimethyl-3-pyridinyl)propanoyl]-3-methoxyphenyl]phenyl]-N-methylpropanamide;N-[4-[4-[3-(6-fluoro-2-methyl-3-pyridinyl)propanoyl]-3-methoxyphenyl]phenyl]-N-methylpropanamide;N-[4-[4-[3-(6-fluoro-3-pyridinyl)propanoyl]-3-methoxyphenyl]phenyl]-N-methylpropanamide
CID 167586436
[3-(2-Methoxyphenyl)-2-nitrophenyl]-phenylmethanone;tridecakis((2-nitrophenyl)-phenylmethanone);pyridine
CID 174493034

Frequently Asked Questions

What is the IUPAC name of butane;N,N-dimethylpropan-1-amine;heptane;hexane;1-methyl-2-nitrobenzene;1-methyl-3-nitrobenzene;1-methyl-4-nitrobenzene;1-(4-methylphenyl)ethanone;2-methylpyridine;3-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;octane;pentane;propane?
The IUPAC name of butane;N,N-dimethylpropan-1-amine;heptane;hexane;1-methyl-2-nitrobenzene;1-methyl-3-nitrobenzene;1-methyl-4-nitrobenzene;1-(4-methylphenyl)ethanone;2-methylpyridine;3-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;octane;pentane;propane (CID 161059806) is butane;N,N-dimethylpropan-1-amine;heptane;hexane;1-methyl-2-nitrobenzene;1-methyl-3-nitrobenzene;1-methyl-4-nitrobenzene;1-(4-methylphenyl)ethanone;2-methylpyridine;3-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;octane;pentane;propane.
What is the SMILES notation for butane;N,N-dimethylpropan-1-amine;heptane;hexane;1-methyl-2-nitrobenzene;1-methyl-3-nitrobenzene;1-methyl-4-nitrobenzene;1-(4-methylphenyl)ethanone;2-methylpyridine;3-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;octane;pentane;propane?
The canonical SMILES for butane;N,N-dimethylpropan-1-amine;heptane;hexane;1-methyl-2-nitrobenzene;1-methyl-3-nitrobenzene;1-methyl-4-nitrobenzene;1-(4-methylphenyl)ethanone;2-methylpyridine;3-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;octane;pentane;propane is CC(=O)c1ccc(C)cc1.CCC.CCCC.CCCCC.CCCCCC.CCCCCCC.CCCCCCCC.CCCN(C)C.Cc1ccc(OC(F)(F)F)cc1.Cc1ccc([N+](=O)[O-])cc1.Cc1cccc(OC(F)(F)F)c1.Cc1cccc([N+](=O)[O-])c1.Cc1ccccc1OC(F)(F)F.Cc1ccccc1[N+](=O)[O-].Cc1ccccn1.Cc1cccnc1.
What is the InChIKey of butane;N,N-dimethylpropan-1-amine;heptane;hexane;1-methyl-2-nitrobenzene;1-methyl-3-nitrobenzene;1-methyl-4-nitrobenzene;1-(4-methylphenyl)ethanone;2-methylpyridine;3-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;octane;pentane;propane?
The InChIKey is UDGCPTUYFUACMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O.3C8H7F3O.C8H18.3C7H7NO2.C7H16.2C6H7N.C6H14.C5H13N.C5H12.C4H10.C3H8/c1-7-3-5-9(6-4-7)8(2)10;1-6-2-4-7(5-3-6)12-8(9,10)11;1-6-3-2-4-7(5-6)12-8(9,10)11;1-6-4-2-3-5-7(6)12-8(9,10)11;1-3-5-7-8-6-4-2;1-6-2-4-7(5-3-6)8(9)10;1-6-3-2-4-7(5-6)8(9)10;1-6-4-2-3-5-7(6)8(9)10;1-3-5-7-6-4-2;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-3-5-6-4-2;1-4-5-6(2)3;1-3-5-4-2;1-3-4-2;1-3-2/h3-6H,1-2H3;3*2-5H,1H3;3-8H2,1-2H3;3*2-5H,1H3;3-7H2,1-2H3;2*2-5H,1H3;3-6H2,1-2H3;4-5H2,1-3H3;3-5H2,1-2H3;3-4H2,1-2H3;3H2,1-2H3.
What are the key properties of butane;N,N-dimethylpropan-1-amine;heptane;hexane;1-methyl-2-nitrobenzene;1-methyl-3-nitrobenzene;1-methyl-4-nitrobenzene;1-(4-methylphenyl)ethanone;2-methylpyridine;3-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;octane;pentane;propane?
butane;N,N-dimethylpropan-1-amine;heptane;hexane;1-methyl-2-nitrobenzene;1-methyl-3-nitrobenzene;1-methyl-4-nitrobenzene;1-(4-methylphenyl)ethanone;2-methylpyridine;3-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;octane;pentane;propane has a molecular weight of 1822.41 g/mol, XLogP of 34.68, 24 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for butane;N,N-dimethylpropan-1-amine;heptane;hexane;1-methyl-2-nitrobenzene;1-methyl-3-nitrobenzene;1-methyl-4-nitrobenzene;1-(4-methylphenyl)ethanone;2-methylpyridine;3-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;octane;pentane;propane is sourced from PubChem (CID 161059806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).