butane;N-methyl-4H-chromen-3-imine;2-(7-methylnonan-4-yl)benzaldehyde;N-methylpropan-1-amine

C35H58N2O2 — CID 143620891

IUPACbutane;N-methyl-4H-chromen-3-imine;2-(7-methylnonan-4-yl)benzaldehyde;N-methylpropan-1-amine
SMILESC/N=C1\COc2ccccc2C1.CCCC.CCCC(CCC(C)CC)c1ccccc1C=O.CCCNC
InChIInChI=1S/C17H26O.C10H11NO.C4H11N.C4H10/c1-4-8-15(12-11-14(3)5-2)17-10-7-6-9-16(17)13-18;1-11-9-6-8-4-2-3-5-10(8)12-7-9;1-3-4-5-2;1-3-4-2/h6-7,9-10,13-15H,4-5,8,11-12H2,1-3H3;2-5H,6-7H2,1H3;5H,3-4H2,1-2H3;3-4H2,1-2H3/b;11-9-;;
InChIKeyPTMGNBMWJUCUEB-TXDDRSRISA-N
MW538.86 g/mol
LogP9.32
Rot. Bonds11

About butane;N-methyl-4H-chromen-3-imine;2-(7-methylnonan-4-yl)benzaldehyde;N-methylpropan-1-amine

butane;N-methyl-4H-chromen-3-imine;2-(7-methylnonan-4-yl)benzaldehyde;N-methylpropan-1-amine (PubChem CID 143620891) has the molecular formula C35H58N2O2 and a molecular weight of 538.86 g/mol. Its IUPAC name is butane;N-methyl-4H-chromen-3-imine;2-(7-methylnonan-4-yl)benzaldehyde;N-methylpropan-1-amine.

Molecular Properties

Compound Namebutane;N-methyl-4H-chromen-3-imine;2-(7-methylnonan-4-yl)benzaldehyde;N-methylpropan-1-amine
PubChem CID143620891
Molecular FormulaC35H58N2O2
Molecular Weight538.86 g/mol
Exact Mass538.45
IUPAC Namebutane;N-methyl-4H-chromen-3-imine;2-(7-methylnonan-4-yl)benzaldehyde;N-methylpropan-1-amine
SMILESC/N=C1\COc2ccccc2C1.CCCC.CCCC(CCC(C)CC)c1ccccc1C=O.CCCNC
InChIInChI=1S/C17H26O.C10H11NO.C4H11N.C4H10/c1-4-8-15(12-11-14(3)5-2)17-10-7-6-9-16(17)13-18;1-11-9-6-8-4-2-3-5-10(8)12-7-9;1-3-4-5-2;1-3-4-2/h6-7,9-10,13-15H,4-5,8,11-12H2,1-3H3;2-5H,6-7H2,1H3;5H,3-4H2,1-2H3;3-4H2,1-2H3/b;11-9-;;
InChIKeyPTMGNBMWJUCUEB-TXDDRSRISA-N
XLogP9.32
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.86
LogP ≤ 59.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze butane;N-methyl-4H-chromen-3-imine;2-(7-methylnonan-4-yl)benzaldehyde;N-methylpropan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

2-(7-methylnonan-4-yl)benzaldehyde
CID 143620892
1-methyl-2-(7-methylnonan-4-yl)benzene
CID 143620943
2-(1-phenoxybutyl)benzaldehyde
CID 174592510
N-methoxy-4H-chromen-3-imine
CID 76683401
3,4-dihydro-1H-isochromene;ethane;N-methylpropan-1-amine
CID 142279279
2-(1-hydroxypropyl)benzaldehyde
CID 22057055
1-(2,3-dihydro-1-benzofuran-2-yl)-2-methyl-N-propylpentan-1-amine
CID 107894211
2-(6,11-dihydrobenzo[c][1]benzoxepin-1-yl)pentyl-methylcarbamic acid
CID 67567759
4-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-N-propylbutan-1-amine
CID 104771888
1-ethenyl-2-octan-4-ylbenzene
CID 143490700
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N,2-dimethylpentan-1-amine
CID 107894239
2-(2,4-dimethylpentan-3-yl)benzaldehyde
CID 21290471

Frequently Asked Questions

What is the IUPAC name of butane;N-methyl-4H-chromen-3-imine;2-(7-methylnonan-4-yl)benzaldehyde;N-methylpropan-1-amine?
The IUPAC name of butane;N-methyl-4H-chromen-3-imine;2-(7-methylnonan-4-yl)benzaldehyde;N-methylpropan-1-amine (CID 143620891) is butane;N-methyl-4H-chromen-3-imine;2-(7-methylnonan-4-yl)benzaldehyde;N-methylpropan-1-amine.
What is the SMILES notation for butane;N-methyl-4H-chromen-3-imine;2-(7-methylnonan-4-yl)benzaldehyde;N-methylpropan-1-amine?
The canonical SMILES for butane;N-methyl-4H-chromen-3-imine;2-(7-methylnonan-4-yl)benzaldehyde;N-methylpropan-1-amine is C/N=C1\COc2ccccc2C1.CCCC.CCCC(CCC(C)CC)c1ccccc1C=O.CCCNC.
What is the InChIKey of butane;N-methyl-4H-chromen-3-imine;2-(7-methylnonan-4-yl)benzaldehyde;N-methylpropan-1-amine?
The InChIKey is PTMGNBMWJUCUEB-TXDDRSRISA-N. The full InChI is InChI=1S/C17H26O.C10H11NO.C4H11N.C4H10/c1-4-8-15(12-11-14(3)5-2)17-10-7-6-9-16(17)13-18;1-11-9-6-8-4-2-3-5-10(8)12-7-9;1-3-4-5-2;1-3-4-2/h6-7,9-10,13-15H,4-5,8,11-12H2,1-3H3;2-5H,6-7H2,1H3;5H,3-4H2,1-2H3;3-4H2,1-2H3/b;11-9-;;.
What are the key properties of butane;N-methyl-4H-chromen-3-imine;2-(7-methylnonan-4-yl)benzaldehyde;N-methylpropan-1-amine?
butane;N-methyl-4H-chromen-3-imine;2-(7-methylnonan-4-yl)benzaldehyde;N-methylpropan-1-amine has a molecular weight of 538.86 g/mol, XLogP of 9.32, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;N-methyl-4H-chromen-3-imine;2-(7-methylnonan-4-yl)benzaldehyde;N-methylpropan-1-amine is sourced from PubChem (CID 143620891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).