N'-benzyl-N'-hexadecylethane-1,2-diamine

C25H46N2 — CID 22067437

IUPACN'-benzyl-N'-hexadecylethane-1,2-diamine
SMILESCCCCCCCCCCCCCCCCN(CCN)Cc1ccccc1
InChIInChI=1S/C25H46N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-22-27(23-21-26)24-25-19-16-15-17-20-25/h15-17,19-20H,2-14,18,21-24,26H2,1H3
InChIKeyBDTGAFYXULEABF-UHFFFAOYSA-N
MW374.66 g/mol
LogP6.93
Rot. Bonds19

About N'-benzyl-N'-hexadecylethane-1,2-diamine

N'-benzyl-N'-hexadecylethane-1,2-diamine (PubChem CID 22067437) has the molecular formula C25H46N2 and a molecular weight of 374.66 g/mol. Its IUPAC name is N'-benzyl-N'-hexadecylethane-1,2-diamine.

Molecular Properties

Compound NameN'-benzyl-N'-hexadecylethane-1,2-diamine
PubChem CID22067437
Molecular FormulaC25H46N2
Molecular Weight374.66 g/mol
Exact Mass374.37
IUPAC NameN'-benzyl-N'-hexadecylethane-1,2-diamine
SMILESCCCCCCCCCCCCCCCCN(CCN)Cc1ccccc1
InChIInChI=1S/C25H46N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-22-27(23-21-26)24-25-19-16-15-17-20-25/h15-17,19-20H,2-14,18,21-24,26H2,1H3
InChIKeyBDTGAFYXULEABF-UHFFFAOYSA-N
XLogP6.93
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.66
LogP ≤ 56.93
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-benzyl-N-propylhexan-1-amine
CID 123983090
N,N-dibenzyldodecan-1-amine
CID 11508874
N,N-dibenzylnonan-1-amine;hydrochloride
CID 173190892
N-benzyl-N-(4-bromobutyl)octadecan-1-amine
CID 173422104
N,N-dibenzyl-1-phenylmethanamine;hexan-1-amine
CID 70589352
2-[benzyl(nonyl)amino]ethanol
CID 63469962
5-[2-aminoethyl(benzyl)amino]pentan-1-ol
CID 62229179
N-benzyl-N-(2-bromoethyl)pentan-1-amine
CID 80679687
N-benzyl-N-propylbutan-1-amine;ethane
CID 143530424
N,N-dibenzyl-1-phenylmethanamine;hexane
CID 174855522
N',N'-dibenzylethane-1,2-diamine;hydrochloride
CID 6460674
N,N,N',N'-tetrabenzylpentane-1,5-diamine
CID 134925977

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N'-hexadecylethane-1,2-diamine?
The IUPAC name of N'-benzyl-N'-hexadecylethane-1,2-diamine (CID 22067437) is N'-benzyl-N'-hexadecylethane-1,2-diamine.
What is the SMILES notation for N'-benzyl-N'-hexadecylethane-1,2-diamine?
The canonical SMILES for N'-benzyl-N'-hexadecylethane-1,2-diamine is CCCCCCCCCCCCCCCCN(CCN)Cc1ccccc1.
What is the InChIKey of N'-benzyl-N'-hexadecylethane-1,2-diamine?
The InChIKey is BDTGAFYXULEABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-22-27(23-21-26)24-25-19-16-15-17-20-25/h15-17,19-20H,2-14,18,21-24,26H2,1H3.
What are the key properties of N'-benzyl-N'-hexadecylethane-1,2-diamine?
N'-benzyl-N'-hexadecylethane-1,2-diamine has a molecular weight of 374.66 g/mol, XLogP of 6.93, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N'-hexadecylethane-1,2-diamine is sourced from PubChem (CID 22067437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).