4-N-methyl-1-N-octyl-1-N-pentadecylpentane-1,4-diamine

C29H62N2 — CID 170755203

IUPAC4-N-methyl-1-N-octyl-1-N-pentadecylpentane-1,4-diamine
SMILESCCCCCCCCCCCCCCCN(CCCCCCCC)CCCC(C)NC
InChIInChI=1S/C29H62N2/c1-5-7-9-11-13-14-15-16-17-18-19-21-23-27-31(28-24-25-29(3)30-4)26-22-20-12-10-8-6-2/h29-30H,5-28H2,1-4H3
InChIKeyXLMJUBGQIXTWRP-UHFFFAOYSA-N
MW438.83 g/mol
LogP9.13
Rot. Bonds26

About 4-N-methyl-1-N-octyl-1-N-pentadecylpentane-1,4-diamine

4-N-methyl-1-N-octyl-1-N-pentadecylpentane-1,4-diamine (PubChem CID 170755203) has the molecular formula C29H62N2 and a molecular weight of 438.83 g/mol. Its IUPAC name is 4-N-methyl-1-N-octyl-1-N-pentadecylpentane-1,4-diamine.

Molecular Properties

Compound Name4-N-methyl-1-N-octyl-1-N-pentadecylpentane-1,4-diamine
PubChem CID170755203
Molecular FormulaC29H62N2
Molecular Weight438.83 g/mol
Exact Mass438.49
IUPAC Name4-N-methyl-1-N-octyl-1-N-pentadecylpentane-1,4-diamine
SMILESCCCCCCCCCCCCCCCN(CCCCCCCC)CCCC(C)NC
InChIInChI=1S/C29H62N2/c1-5-7-9-11-13-14-15-16-17-18-19-21-23-27-31(28-24-25-29(3)30-4)26-22-20-12-10-8-6-2/h29-30H,5-28H2,1-4H3
InChIKeyXLMJUBGQIXTWRP-UHFFFAOYSA-N
XLogP9.13
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.83
LogP ≤ 59.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylpentyl)-N-octyloctan-1-amine
CID 139723154
N,N-bis(4-methylpentyl)nonan-1-amine
CID 139723744
N,N-bis(4-methylpentyl)octadecan-1-amine
CID 139723718
N-methyltetradecan-2-amine
CID 54073704
4-methyl-N-(4-methylpentyl)-N-pentylpentan-1-amine
CID 139723855
N,N-bis(12-methyltridecyl)heptadecan-1-amine
CID 139722647
N-heptyl-7-methyl-N-(7-methyloctyl)octan-1-amine
CID 139723142
11-methyl-N-(11-methyldodecyl)-N-pentyldodecan-1-amine
CID 139722518
N-hexadecyl-N-(8-methylnonyl)hexadecan-1-amine
CID 139723889
15-methyl-N,N-di(pentadecyl)hexadecan-1-amine
CID 139722859
N-(9-methyldecyl)-N-octadecyloctadecan-1-amine
CID 139722861
N,N-didodecyl-16-methylheptadecan-1-amine
CID 139723359

Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-1-N-octyl-1-N-pentadecylpentane-1,4-diamine?
The IUPAC name of 4-N-methyl-1-N-octyl-1-N-pentadecylpentane-1,4-diamine (CID 170755203) is 4-N-methyl-1-N-octyl-1-N-pentadecylpentane-1,4-diamine.
What is the SMILES notation for 4-N-methyl-1-N-octyl-1-N-pentadecylpentane-1,4-diamine?
The canonical SMILES for 4-N-methyl-1-N-octyl-1-N-pentadecylpentane-1,4-diamine is CCCCCCCCCCCCCCCN(CCCCCCCC)CCCC(C)NC.
What is the InChIKey of 4-N-methyl-1-N-octyl-1-N-pentadecylpentane-1,4-diamine?
The InChIKey is XLMJUBGQIXTWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H62N2/c1-5-7-9-11-13-14-15-16-17-18-19-21-23-27-31(28-24-25-29(3)30-4)26-22-20-12-10-8-6-2/h29-30H,5-28H2,1-4H3.
What are the key properties of 4-N-methyl-1-N-octyl-1-N-pentadecylpentane-1,4-diamine?
4-N-methyl-1-N-octyl-1-N-pentadecylpentane-1,4-diamine has a molecular weight of 438.83 g/mol, XLogP of 9.13, 26 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-1-N-octyl-1-N-pentadecylpentane-1,4-diamine is sourced from PubChem (CID 170755203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).