N-benzyl-N-pentadecan-2-ylpentadecan-2-amine

C37H69N — CID 90045050

IUPACN-benzyl-N-pentadecan-2-ylpentadecan-2-amine
SMILESCCCCCCCCCCCCCC(C)N(Cc1ccccc1)C(C)CCCCCCCCCCCCC
InChIInChI=1S/C37H69N/c1-5-7-9-11-13-15-17-19-21-23-26-30-35(3)38(34-37-32-28-25-29-33-37)36(4)31-27-24-22-20-18-16-14-12-10-8-6-2/h25,28-29,32-33,35-36H,5-24,26-27,30-31,34H2,1-4H3
InChIKeyQZXIXYNKRVCRAM-UHFFFAOYSA-N
MW527.97 g/mol
LogP12.67
Rot. Bonds28

About N-benzyl-N-pentadecan-2-ylpentadecan-2-amine

N-benzyl-N-pentadecan-2-ylpentadecan-2-amine (PubChem CID 90045050) has the molecular formula C37H69N and a molecular weight of 527.97 g/mol. Its IUPAC name is N-benzyl-N-pentadecan-2-ylpentadecan-2-amine.

Molecular Properties

Compound NameN-benzyl-N-pentadecan-2-ylpentadecan-2-amine
PubChem CID90045050
Molecular FormulaC37H69N
Molecular Weight527.97 g/mol
Exact Mass527.54
IUPAC NameN-benzyl-N-pentadecan-2-ylpentadecan-2-amine
SMILESCCCCCCCCCCCCCC(C)N(Cc1ccccc1)C(C)CCCCCCCCCCCCC
InChIInChI=1S/C37H69N/c1-5-7-9-11-13-15-17-19-21-23-26-30-35(3)38(34-37-32-28-25-29-33-37)36(4)31-27-24-22-20-18-16-14-12-10-8-6-2/h25,28-29,32-33,35-36H,5-24,26-27,30-31,34H2,1-4H3
InChIKeyQZXIXYNKRVCRAM-UHFFFAOYSA-N
XLogP12.67
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.97
LogP ≤ 512.67
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-[[4-[[di(tridecan-2-yl)amino]methyl]phenyl]methyl]-N-tridecan-2-yltridecan-2-amine;dihydrochloride
CID 173275062
N-benzyl-N-methylheptan-2-amine
CID 101048002
N-[[2-[[di(undecan-2-yl)amino]methyl]phenyl]methyl]-N-undecan-2-ylundecan-2-amine;dihydrochloride
CID 173320514
N,N-dibenzyl-1-phenylmethanamine;hexane
CID 174855522
2-methylheptylbenzene;2-methyloctylbenzene
CID 174049605
hydrogen peroxide;2-methyldodecylbenzene
CID 159185106
N-[[3-[[di(tridecan-2-yl)amino]methyl]phenyl]methyl]-N-tridecan-2-yltridecan-2-amine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 173274989
1-N'-benzyl-1-N,1-N'-dimethylheptadecane-1,1-diamine
CID 90352630
2-benzyltetradecylbenzene
CID 22920205
benzyl-dimethyl-pentadecylphosphanium
CID 157445205
N,N-dibenzyldodecan-1-amine
CID 11508874
(2S,3S,5R)-2-(dibenzylamino)octadecane-3,5-diol
CID 102452304

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-pentadecan-2-ylpentadecan-2-amine?
The IUPAC name of N-benzyl-N-pentadecan-2-ylpentadecan-2-amine (CID 90045050) is N-benzyl-N-pentadecan-2-ylpentadecan-2-amine.
What is the SMILES notation for N-benzyl-N-pentadecan-2-ylpentadecan-2-amine?
The canonical SMILES for N-benzyl-N-pentadecan-2-ylpentadecan-2-amine is CCCCCCCCCCCCCC(C)N(Cc1ccccc1)C(C)CCCCCCCCCCCCC.
What is the InChIKey of N-benzyl-N-pentadecan-2-ylpentadecan-2-amine?
The InChIKey is QZXIXYNKRVCRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H69N/c1-5-7-9-11-13-15-17-19-21-23-26-30-35(3)38(34-37-32-28-25-29-33-37)36(4)31-27-24-22-20-18-16-14-12-10-8-6-2/h25,28-29,32-33,35-36H,5-24,26-27,30-31,34H2,1-4H3.
What are the key properties of N-benzyl-N-pentadecan-2-ylpentadecan-2-amine?
N-benzyl-N-pentadecan-2-ylpentadecan-2-amine has a molecular weight of 527.97 g/mol, XLogP of 12.67, 28 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-pentadecan-2-ylpentadecan-2-amine is sourced from PubChem (CID 90045050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).