1-N'-benzyl-1-N,1-N'-dimethylheptadecane-1,1-diamine

C26H48N2 — CID 90352630

IUPAC1-N'-benzyl-1-N,1-N'-dimethylheptadecane-1,1-diamine
SMILESCCCCCCCCCCCCCCCCC(NC)N(C)Cc1ccccc1
InChIInChI=1S/C26H48N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(27-2)28(3)24-25-21-18-17-19-22-25/h17-19,21-22,26-27H,4-16,20,23-24H2,1-3H3
InChIKeyLWNPHXZQDNVWEJ-UHFFFAOYSA-N
MW388.68 g/mol
LogP7.54
Rot. Bonds19

About 1-N'-benzyl-1-N,1-N'-dimethylheptadecane-1,1-diamine

1-N'-benzyl-1-N,1-N'-dimethylheptadecane-1,1-diamine (PubChem CID 90352630) has the molecular formula C26H48N2 and a molecular weight of 388.68 g/mol. Its IUPAC name is 1-N'-benzyl-1-N,1-N'-dimethylheptadecane-1,1-diamine.

Molecular Properties

Compound Name1-N'-benzyl-1-N,1-N'-dimethylheptadecane-1,1-diamine
PubChem CID90352630
Molecular FormulaC26H48N2
Molecular Weight388.68 g/mol
Exact Mass388.38
IUPAC Name1-N'-benzyl-1-N,1-N'-dimethylheptadecane-1,1-diamine
SMILESCCCCCCCCCCCCCCCCC(NC)N(C)Cc1ccccc1
InChIInChI=1S/C26H48N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(27-2)28(3)24-25-21-18-17-19-22-25/h17-19,21-22,26-27H,4-16,20,23-24H2,1-3H3
InChIKeyLWNPHXZQDNVWEJ-UHFFFAOYSA-N
XLogP7.54
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.68
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 101048002
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CID 90045050
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CID 63412341
N,N-dibenzyl-1-phenylmethanamine;hexane
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CID 175021170
N,N-dimethyl-1-phenyltricosan-2-amine
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(2S)-2-[benzyl(methyl)amino]hexanoic acid
CID 165358312
N,N-dimethyl-1-phenylheptan-1-amine
CID 67220027
N-benzyl-N-hexylnitrous amide
CID 172967726
1-[benzyl(methyl)amino]-3-hexylnonan-2-one
CID 129213407
2-benzyltetradecylbenzene
CID 22920205
N,N-dibenzyldodecan-1-amine
CID 11508874

Frequently Asked Questions

What is the IUPAC name of 1-N'-benzyl-1-N,1-N'-dimethylheptadecane-1,1-diamine?
The IUPAC name of 1-N'-benzyl-1-N,1-N'-dimethylheptadecane-1,1-diamine (CID 90352630) is 1-N'-benzyl-1-N,1-N'-dimethylheptadecane-1,1-diamine.
What is the SMILES notation for 1-N'-benzyl-1-N,1-N'-dimethylheptadecane-1,1-diamine?
The canonical SMILES for 1-N'-benzyl-1-N,1-N'-dimethylheptadecane-1,1-diamine is CCCCCCCCCCCCCCCCC(NC)N(C)Cc1ccccc1.
What is the InChIKey of 1-N'-benzyl-1-N,1-N'-dimethylheptadecane-1,1-diamine?
The InChIKey is LWNPHXZQDNVWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(27-2)28(3)24-25-21-18-17-19-22-25/h17-19,21-22,26-27H,4-16,20,23-24H2,1-3H3.
What are the key properties of 1-N'-benzyl-1-N,1-N'-dimethylheptadecane-1,1-diamine?
1-N'-benzyl-1-N,1-N'-dimethylheptadecane-1,1-diamine has a molecular weight of 388.68 g/mol, XLogP of 7.54, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-benzyl-1-N,1-N'-dimethylheptadecane-1,1-diamine is sourced from PubChem (CID 90352630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).