1-bromo-4-methylbenzene;N-butyl-N-methylbutan-1-amine;1-chloro-4-methylbenzene;1-fluoro-4-methylbenzene;2-[2-hydroxyethyl(methyl)amino]ethanol;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene;1,2,3-trimethoxy-5-methylbenzene

C70H98BrClFN5O5 — CID 158127026

IUPAC1-bromo-4-methylbenzene;N-butyl-N-methylbutan-1-amine;1-chloro-4-methylbenzene;1-fluoro-4-methylbenzene;2-[2-hydroxyethyl(methyl)amino]ethanol;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene;1,2,3-trimethoxy-5-methylbenzene
SMILESCCCCN(C)CCCC.CN(CCO)CCO.COc1cc(C)cc(OC)c1OC.Cc1ccc(Br)cc1.Cc1ccc(Cl)cc1.Cc1ccc(F)cc1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccncc1
InChIInChI=1S/C10H14O3.C9H21N.C7H7Br.C7H7Cl.C7H7F.C7H8.3C6H7N.C5H13NO2/c1-7-5-8(11-2)10(13-4)9(6-7)12-3;1-4-6-8-10(3)9-7-5-2;3*1-6-2-4-7(8)5-3-6;1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-6(2-4-7)3-5-8/h5-6H,1-4H3;4-9H2,1-3H3;3*2-5H,1H3;2-6H,1H3;3*2-5H,1H3;7-8H,2-5H2,1H3
InChIKeyFSHOZOMFCGVQRC-UHFFFAOYSA-N
MW1223.94 g/mol
LogP17.15
Rot. Bonds13

About 1-bromo-4-methylbenzene;N-butyl-N-methylbutan-1-amine;1-chloro-4-methylbenzene;1-fluoro-4-methylbenzene;2-[2-hydroxyethyl(methyl)amino]ethanol;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene;1,2,3-trimethoxy-5-methylbenzene

1-bromo-4-methylbenzene;N-butyl-N-methylbutan-1-amine;1-chloro-4-methylbenzene;1-fluoro-4-methylbenzene;2-[2-hydroxyethyl(methyl)amino]ethanol;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene;1,2,3-trimethoxy-5-methylbenzene (PubChem CID 158127026) has the molecular formula C70H98BrClFN5O5 and a molecular weight of 1223.94 g/mol. Its IUPAC name is 1-bromo-4-methylbenzene;N-butyl-N-methylbutan-1-amine;1-chloro-4-methylbenzene;1-fluoro-4-methylbenzene;2-[2-hydroxyethyl(methyl)amino]ethanol;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene;1,2,3-trimethoxy-5-methylbenzene.

Molecular Properties

Compound Name1-bromo-4-methylbenzene;N-butyl-N-methylbutan-1-amine;1-chloro-4-methylbenzene;1-fluoro-4-methylbenzene;2-[2-hydroxyethyl(methyl)amino]ethanol;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene;1,2,3-trimethoxy-5-methylbenzene
PubChem CID158127026
Molecular FormulaC70H98BrClFN5O5
Molecular Weight1223.94 g/mol
Exact Mass1221.64
IUPAC Name1-bromo-4-methylbenzene;N-butyl-N-methylbutan-1-amine;1-chloro-4-methylbenzene;1-fluoro-4-methylbenzene;2-[2-hydroxyethyl(methyl)amino]ethanol;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene;1,2,3-trimethoxy-5-methylbenzene
SMILESCCCCN(C)CCCC.CN(CCO)CCO.COc1cc(C)cc(OC)c1OC.Cc1ccc(Br)cc1.Cc1ccc(Cl)cc1.Cc1ccc(F)cc1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccncc1
InChIInChI=1S/C10H14O3.C9H21N.C7H7Br.C7H7Cl.C7H7F.C7H8.3C6H7N.C5H13NO2/c1-7-5-8(11-2)10(13-4)9(6-7)12-3;1-4-6-8-10(3)9-7-5-2;3*1-6-2-4-7(8)5-3-6;1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-6(2-4-7)3-5-8/h5-6H,1-4H3;4-9H2,1-3H3;3*2-5H,1H3;2-6H,1H3;3*2-5H,1H3;7-8H,2-5H2,1H3
InChIKeyFSHOZOMFCGVQRC-UHFFFAOYSA-N
XLogP17.15
TPSA113.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001223.94
LogP ≤ 517.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-bromo-4-methylbenzene;N-butyl-N-methylbutan-1-amine;1-chloro-4-methylbenzene;1-fluoro-4-methylbenzene;2-[2-hydroxyethyl(methyl)amino]ethanol;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene;1,2,3-trimethoxy-5-methylbenzene with MolForge

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Related Compounds

2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene
CID 157092955
ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene
CID 158312228
1-chloro-4-methylbenzene;1,2-dichloro-4-methylbenzene;1,2-dimethylcyclohexane;1,4-dimethylcyclohexane;2,5-dimethylpyridine;1-fluoro-4-methylbenzene;1-methyladamantane;2-methyladamantane;methylcycloheptane;methylcyclohexane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene
CID 158304553
1-methylnaphthalene;2-methylnaphthalene;2-methylpyridine;3-methylpyridine;4-methylpyridine
CID 161038141
1-bromo-4-methylbenzene;1-chloro-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;methoxyethane;1-methoxy-4-methylbenzene;1-methylnaphthalene;toluene;1,4-xylene
CID 159755726
2-methylpyridine;3-methylpyridine;4-methylpyridine;(2,4,5-trimethylfuran-3-yl)methanol
CID 157088006
1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-dichloro-4-methylbenzene;(2,3-dimethoxy-5-methylphenyl)methanol;1-ethoxy-4-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(3-methoxy-5-methylphenyl)methanol;(4-methoxy-3-methylphenyl)methanol;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2,4-trimethylbenzene);1,2-xylene;1,4-xylene
CID 161022248
ethane;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene
CID 160922898
1-bromo-3-methoxybenzene;1-chloro-3-methoxybenzene;1-chloro-4-methoxybenzene;1,2-dichloro-4-methoxybenzene;1-methoxy-2,4-dimethylbenzene;4-methoxy-1,2-dimethylbenzene;1-methoxy-2-methylbenzene;1-methoxy-4-methylbenzene;1-methoxy-4-nitrobenzene;1-(4-methoxyphenyl)ethanone;1-methoxy-4-(trifluoromethyl)benzene;1-methyl-2-nitrobenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;(2,3,5-trimethoxyphenyl)methanol
CID 157238591
1-butylpyrrole;2-methyl-1H-benzimidazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;toluene;1,3-xylene;1,4-xylene
CID 159841710
N-(2-fluoro-4-pyridin-3-ylphenyl)-3,4,5-trimethoxy-N-methylbenzamide
CID 118708526
3-methylpyridine;4-methylpyridine
CID 21425791

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methylbenzene;N-butyl-N-methylbutan-1-amine;1-chloro-4-methylbenzene;1-fluoro-4-methylbenzene;2-[2-hydroxyethyl(methyl)amino]ethanol;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene;1,2,3-trimethoxy-5-methylbenzene?
The IUPAC name of 1-bromo-4-methylbenzene;N-butyl-N-methylbutan-1-amine;1-chloro-4-methylbenzene;1-fluoro-4-methylbenzene;2-[2-hydroxyethyl(methyl)amino]ethanol;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene;1,2,3-trimethoxy-5-methylbenzene (CID 158127026) is 1-bromo-4-methylbenzene;N-butyl-N-methylbutan-1-amine;1-chloro-4-methylbenzene;1-fluoro-4-methylbenzene;2-[2-hydroxyethyl(methyl)amino]ethanol;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene;1,2,3-trimethoxy-5-methylbenzene.
What is the SMILES notation for 1-bromo-4-methylbenzene;N-butyl-N-methylbutan-1-amine;1-chloro-4-methylbenzene;1-fluoro-4-methylbenzene;2-[2-hydroxyethyl(methyl)amino]ethanol;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene;1,2,3-trimethoxy-5-methylbenzene?
The canonical SMILES for 1-bromo-4-methylbenzene;N-butyl-N-methylbutan-1-amine;1-chloro-4-methylbenzene;1-fluoro-4-methylbenzene;2-[2-hydroxyethyl(methyl)amino]ethanol;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene;1,2,3-trimethoxy-5-methylbenzene is CCCCN(C)CCCC.CN(CCO)CCO.COc1cc(C)cc(OC)c1OC.Cc1ccc(Br)cc1.Cc1ccc(Cl)cc1.Cc1ccc(F)cc1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccncc1.
What is the InChIKey of 1-bromo-4-methylbenzene;N-butyl-N-methylbutan-1-amine;1-chloro-4-methylbenzene;1-fluoro-4-methylbenzene;2-[2-hydroxyethyl(methyl)amino]ethanol;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene;1,2,3-trimethoxy-5-methylbenzene?
The InChIKey is FSHOZOMFCGVQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3.C9H21N.C7H7Br.C7H7Cl.C7H7F.C7H8.3C6H7N.C5H13NO2/c1-7-5-8(11-2)10(13-4)9(6-7)12-3;1-4-6-8-10(3)9-7-5-2;3*1-6-2-4-7(8)5-3-6;1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-6(2-4-7)3-5-8/h5-6H,1-4H3;4-9H2,1-3H3;3*2-5H,1H3;2-6H,1H3;3*2-5H,1H3;7-8H,2-5H2,1H3.
What are the key properties of 1-bromo-4-methylbenzene;N-butyl-N-methylbutan-1-amine;1-chloro-4-methylbenzene;1-fluoro-4-methylbenzene;2-[2-hydroxyethyl(methyl)amino]ethanol;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene;1,2,3-trimethoxy-5-methylbenzene?
1-bromo-4-methylbenzene;N-butyl-N-methylbutan-1-amine;1-chloro-4-methylbenzene;1-fluoro-4-methylbenzene;2-[2-hydroxyethyl(methyl)amino]ethanol;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene;1,2,3-trimethoxy-5-methylbenzene has a molecular weight of 1223.94 g/mol, XLogP of 17.15, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methylbenzene;N-butyl-N-methylbutan-1-amine;1-chloro-4-methylbenzene;1-fluoro-4-methylbenzene;2-[2-hydroxyethyl(methyl)amino]ethanol;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene;1,2,3-trimethoxy-5-methylbenzene is sourced from PubChem (CID 158127026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).