1-N-methyl-6-N-(2-methylheptan-3-yl)hept-6-ene-1,5,6-triamine

C16H35N3 — CID 126538746

IUPAC1-N-methyl-6-N-(2-methylheptan-3-yl)hept-6-ene-1,5,6-triamine
SMILESC=C(NC(CCCC)C(C)C)C(N)CCCCNC
InChIInChI=1S/C16H35N3/c1-6-7-11-16(13(2)3)19-14(4)15(17)10-8-9-12-18-5/h13,15-16,18-19H,4,6-12,17H2,1-3,5H3
InChIKeyJZEQXJBWMIMENM-UHFFFAOYSA-N
MW269.48 g/mol
LogP3.02
Rot. Bonds12

About 1-N-methyl-6-N-(2-methylheptan-3-yl)hept-6-ene-1,5,6-triamine

1-N-methyl-6-N-(2-methylheptan-3-yl)hept-6-ene-1,5,6-triamine (PubChem CID 126538746) has the molecular formula C16H35N3 and a molecular weight of 269.48 g/mol. Its IUPAC name is 1-N-methyl-6-N-(2-methylheptan-3-yl)hept-6-ene-1,5,6-triamine.

Molecular Properties

Compound Name1-N-methyl-6-N-(2-methylheptan-3-yl)hept-6-ene-1,5,6-triamine
PubChem CID126538746
Molecular FormulaC16H35N3
Molecular Weight269.48 g/mol
Exact Mass269.28
IUPAC Name1-N-methyl-6-N-(2-methylheptan-3-yl)hept-6-ene-1,5,6-triamine
SMILESC=C(NC(CCCC)C(C)C)C(N)CCCCNC
InChIInChI=1S/C16H35N3/c1-6-7-11-16(13(2)3)19-14(4)15(17)10-8-9-12-18-5/h13,15-16,18-19H,4,6-12,17H2,1-3,5H3
InChIKeyJZEQXJBWMIMENM-UHFFFAOYSA-N
XLogP3.02
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.48
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-N-(1-fluoro-6,6-dimethyl-5-methylideneheptan-4-yl)-4-methylpent-1-ene-2,3-diamine
CID 132222077
3-N-tert-butyl-2-N-(1-fluoro-6,6-dimethyl-5-methylideneheptan-4-yl)-4-methylpent-1-ene-2,3-diamine
CID 134403276
N'-fluoro-N'-[2-(4-methylpent-1-en-2-ylamino)ethyl]-N-(4-methylpentyl)ethane-1,2-diamine
CID 139472312
2-N-[3-(1-fluoropentan-2-ylamino)but-3-en-2-yl]-5-methylhex-1-ene-2,3-diamine
CID 155442418
(1S)-1-cyclohexyl-2-N-(1-cyclohexylethyl)-1-N-methylprop-2-ene-1,2-diamine
CID 68348147
4-N-(15-decyl-6-octadecylhexacosyl)-1-N,1-N-dimethylpent-4-ene-1,4-diamine
CID 88890385
(2S)-1-cyclohexyl-2-N-hex-1-en-2-ylpent-4-ene-2,3-diamine
CID 89065777
3-ethyl-2-N-(4-methyl-3-tetradecan-2-ylhexadec-1-en-2-yl)-4-N-propan-2-ylpentane-2,4-diamine
CID 89152555
N-(2-cycloundecylethyl)but-1-en-2-amine
CID 89191957
1-N-but-1-en-2-yl-2-ethylhexane-1,5-diamine
CID 89209290
(1S)-1-cyclohexyl-2-N-methylprop-2-ene-1,2-diamine
CID 89933645
6-methyl-N-pent-1-en-2-ylheptan-1-amine
CID 118391811

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-6-N-(2-methylheptan-3-yl)hept-6-ene-1,5,6-triamine?
The IUPAC name of 1-N-methyl-6-N-(2-methylheptan-3-yl)hept-6-ene-1,5,6-triamine (CID 126538746) is 1-N-methyl-6-N-(2-methylheptan-3-yl)hept-6-ene-1,5,6-triamine.
What is the SMILES notation for 1-N-methyl-6-N-(2-methylheptan-3-yl)hept-6-ene-1,5,6-triamine?
The canonical SMILES for 1-N-methyl-6-N-(2-methylheptan-3-yl)hept-6-ene-1,5,6-triamine is C=C(NC(CCCC)C(C)C)C(N)CCCCNC.
What is the InChIKey of 1-N-methyl-6-N-(2-methylheptan-3-yl)hept-6-ene-1,5,6-triamine?
The InChIKey is JZEQXJBWMIMENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N3/c1-6-7-11-16(13(2)3)19-14(4)15(17)10-8-9-12-18-5/h13,15-16,18-19H,4,6-12,17H2,1-3,5H3.
What are the key properties of 1-N-methyl-6-N-(2-methylheptan-3-yl)hept-6-ene-1,5,6-triamine?
1-N-methyl-6-N-(2-methylheptan-3-yl)hept-6-ene-1,5,6-triamine has a molecular weight of 269.48 g/mol, XLogP of 3.02, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-6-N-(2-methylheptan-3-yl)hept-6-ene-1,5,6-triamine is sourced from PubChem (CID 126538746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).