3-N-methyl-3-N-(4-phenylbutyl)benzene-1,3-diamine

C17H22N2 — CID 114333894

IUPAC3-N-methyl-3-N-(4-phenylbutyl)benzene-1,3-diamine
SMILESCN(CCCCc1ccccc1)c1cccc(N)c1
InChIInChI=1S/C17H22N2/c1-19(17-12-7-11-16(18)14-17)13-6-5-10-15-8-3-2-4-9-15/h2-4,7-9,11-12,14H,5-6,10,13,18H2,1H3
InChIKeyWGQUEUPYDZNVPC-UHFFFAOYSA-N
MW254.38 g/mol
LogP3.73
Rot. Bonds6

About 3-N-methyl-3-N-(4-phenylbutyl)benzene-1,3-diamine

3-N-methyl-3-N-(4-phenylbutyl)benzene-1,3-diamine (PubChem CID 114333894) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 3-N-methyl-3-N-(4-phenylbutyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-methyl-3-N-(4-phenylbutyl)benzene-1,3-diamine
PubChem CID114333894
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Name3-N-methyl-3-N-(4-phenylbutyl)benzene-1,3-diamine
SMILESCN(CCCCc1ccccc1)c1cccc(N)c1
InChIInChI=1S/C17H22N2/c1-19(17-12-7-11-16(18)14-17)13-6-5-10-15-8-3-2-4-9-15/h2-4,7-9,11-12,14H,5-6,10,13,18H2,1H3
InChIKeyWGQUEUPYDZNVPC-UHFFFAOYSA-N
XLogP3.73
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[methyl(4-phenylbutyl)amino]benzonitrile
CID 114333608
4-N-methyl-4-N-(3-phenylpropyl)benzene-1,4-diamine
CID 28894846
3-N-[2-(3-bromophenyl)ethyl]-3-N-methylbenzene-1,3-diamine
CID 117041027
3-amino-N-methyl-N-(4-phenylbutyl)benzamide;hydrochloride
CID 119733712
2-(3-aminophenyl)-N-methyl-N-(3-phenylpropyl)acetamide
CID 62498844
3-amino-N-methyl-N-(3-phenylpropyl)benzenesulfonamide
CID 43587419
4-(aminomethyl)-N,3-dimethyl-N-(3-phenylpropyl)aniline
CID 81273880
N-(3-aminophenyl)-N-(2-phenylethyl)methanesulfonamide
CID 67218094
2-[2-amino-5-[methyl(3-phenylpropyl)amino]phenyl]acetonitrile
CID 102623928
3-N-methyl-3-N-[3-(2,2,2-trifluoroethoxy)propyl]benzene-1,3-diamine
CID 54962238
3-N-[2-(2,4-dimethylphenyl)ethyl]-3-N-methylbenzene-1,3-diamine
CID 117041004
2-N-methyl-2-N-(3-phenylpropyl)-1,3-benzoxazole-2,6-diamine
CID 79882308

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-3-N-(4-phenylbutyl)benzene-1,3-diamine?
The IUPAC name of 3-N-methyl-3-N-(4-phenylbutyl)benzene-1,3-diamine (CID 114333894) is 3-N-methyl-3-N-(4-phenylbutyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-methyl-3-N-(4-phenylbutyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-methyl-3-N-(4-phenylbutyl)benzene-1,3-diamine is CN(CCCCc1ccccc1)c1cccc(N)c1.
What is the InChIKey of 3-N-methyl-3-N-(4-phenylbutyl)benzene-1,3-diamine?
The InChIKey is WGQUEUPYDZNVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2/c1-19(17-12-7-11-16(18)14-17)13-6-5-10-15-8-3-2-4-9-15/h2-4,7-9,11-12,14H,5-6,10,13,18H2,1H3.
What are the key properties of 3-N-methyl-3-N-(4-phenylbutyl)benzene-1,3-diamine?
3-N-methyl-3-N-(4-phenylbutyl)benzene-1,3-diamine has a molecular weight of 254.38 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-3-N-(4-phenylbutyl)benzene-1,3-diamine is sourced from PubChem (CID 114333894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).