N-(3-methylbutyl)-N-octadecyloctadecan-1-amine

C41H85N — CID 139724073

IUPACN-(3-methylbutyl)-N-octadecyloctadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CCC(C)C
InChIInChI=1S/C41H85N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(40-37-41(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h41H,5-40H2,1-4H3
InChIKeyNHTGIIZPFWYEBZ-UHFFFAOYSA-N
MW592.14 g/mol
LogP14.86
Rot. Bonds37

About N-(3-methylbutyl)-N-octadecyloctadecan-1-amine

N-(3-methylbutyl)-N-octadecyloctadecan-1-amine (PubChem CID 139724073) has the molecular formula C41H85N and a molecular weight of 592.14 g/mol. Its IUPAC name is N-(3-methylbutyl)-N-octadecyloctadecan-1-amine.

Molecular Properties

Compound NameN-(3-methylbutyl)-N-octadecyloctadecan-1-amine
PubChem CID139724073
Molecular FormulaC41H85N
Molecular Weight592.14 g/mol
Exact Mass591.67
IUPAC NameN-(3-methylbutyl)-N-octadecyloctadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CCC(C)C
InChIInChI=1S/C41H85N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(40-37-41(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h41H,5-40H2,1-4H3
InChIKeyNHTGIIZPFWYEBZ-UHFFFAOYSA-N
XLogP14.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds37
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.14
LogP ≤ 514.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-heptyl-N-(3-methylbutyl)heptan-1-amine
CID 139723381
N,N-bis(12-methyltridecyl)heptadecan-1-amine
CID 139722647
N-heptyl-7-methyl-N-(7-methyloctyl)octan-1-amine
CID 139723142
N,N-bis(10-methylundecyl)hexadecan-1-amine
CID 139723319
N,N-dihexyl-12-methyltridecan-1-amine
CID 139723652
11-methyl-N-(11-methyldodecyl)-N-pentyldodecan-1-amine
CID 139722518
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
N-(12-methyltridecyl)-N-octadecyloctadecan-1-amine
CID 139723792
N-decyl-12-methyl-N-(12-methyltridecyl)tridecan-1-amine
CID 139723116
13-methyl-N-(13-methyltetradecyl)-N-octyltetradecan-1-amine
CID 139723246

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-N-octadecyloctadecan-1-amine?
The IUPAC name of N-(3-methylbutyl)-N-octadecyloctadecan-1-amine (CID 139724073) is N-(3-methylbutyl)-N-octadecyloctadecan-1-amine.
What is the SMILES notation for N-(3-methylbutyl)-N-octadecyloctadecan-1-amine?
The canonical SMILES for N-(3-methylbutyl)-N-octadecyloctadecan-1-amine is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CCC(C)C.
What is the InChIKey of N-(3-methylbutyl)-N-octadecyloctadecan-1-amine?
The InChIKey is NHTGIIZPFWYEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H85N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(40-37-41(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h41H,5-40H2,1-4H3.
What are the key properties of N-(3-methylbutyl)-N-octadecyloctadecan-1-amine?
N-(3-methylbutyl)-N-octadecyloctadecan-1-amine has a molecular weight of 592.14 g/mol, XLogP of 14.86, 37 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-N-octadecyloctadecan-1-amine is sourced from PubChem (CID 139724073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).