N'-benzyl-1-phenylbutane-1,4-diamine

C17H22N2 — CID 55204537

IUPACN'-benzyl-1-phenylbutane-1,4-diamine
SMILESNC(CCCNCc1ccccc1)c1ccccc1
InChIInChI=1S/C17H22N2/c18-17(16-10-5-2-6-11-16)12-7-13-19-14-15-8-3-1-4-9-15/h1-6,8-11,17,19H,7,12-14,18H2
InChIKeyOWVDASWDTBWOKP-UHFFFAOYSA-N
MW254.38 g/mol
LogP3.26
Rot. Bonds7

About N'-benzyl-1-phenylbutane-1,4-diamine

N'-benzyl-1-phenylbutane-1,4-diamine (PubChem CID 55204537) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is N'-benzyl-1-phenylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-benzyl-1-phenylbutane-1,4-diamine
PubChem CID55204537
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC NameN'-benzyl-1-phenylbutane-1,4-diamine
SMILESNC(CCCNCc1ccccc1)c1ccccc1
InChIInChI=1S/C17H22N2/c18-17(16-10-5-2-6-11-16)12-7-13-19-14-15-8-3-1-4-9-15/h1-6,8-11,17,19H,7,12-14,18H2
InChIKeyOWVDASWDTBWOKP-UHFFFAOYSA-N
XLogP3.26
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1,4-diphenylbutan-1-amine
CID 7131342
1-phenyl-N'-(5,5,5-trifluoropentyl)butane-1,4-diamine
CID 115520442
N,N'-dibenzylhexane-1,6-diamine;dihydrobromide
CID 131880779
N'-benzylethane-1,2-diamine;dihydrochloride
CID 161258578
N,N'-bis[5-(benzylamino)pentyl]hexane-1,6-diamine;tetrahydrochloride
CID 72715173
N'-[(1-methylcyclopentyl)methyl]-1-phenylbutane-1,4-diamine
CID 63831434
5-(benzylamino)pentane-2-sulfinate
CID 57235644
N'-benzylheptane-1,7-diamine
CID 61150072
N'-benzyldodecane-1,12-diamine
CID 10589617
N-(2-aminoethyl)-N'-[2-(benzylamino)ethyl]propane-1,3-diamine;tetrahydrochloride
CID 11440858
N-(2-aminoethyl)-N'-[2-(benzylamino)ethyl]octane-1,8-diamine
CID 67649302
4-[(1R)-1-aminohexyl]-N-benzylaniline
CID 171201539

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-1-phenylbutane-1,4-diamine?
The IUPAC name of N'-benzyl-1-phenylbutane-1,4-diamine (CID 55204537) is N'-benzyl-1-phenylbutane-1,4-diamine.
What is the SMILES notation for N'-benzyl-1-phenylbutane-1,4-diamine?
The canonical SMILES for N'-benzyl-1-phenylbutane-1,4-diamine is NC(CCCNCc1ccccc1)c1ccccc1.
What is the InChIKey of N'-benzyl-1-phenylbutane-1,4-diamine?
The InChIKey is OWVDASWDTBWOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2/c18-17(16-10-5-2-6-11-16)12-7-13-19-14-15-8-3-1-4-9-15/h1-6,8-11,17,19H,7,12-14,18H2.
What are the key properties of N'-benzyl-1-phenylbutane-1,4-diamine?
N'-benzyl-1-phenylbutane-1,4-diamine has a molecular weight of 254.38 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-1-phenylbutane-1,4-diamine is sourced from PubChem (CID 55204537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).