3-(3,4-dimethylanilino)-3-phenylpropanenitrile

C17H18N2 — CID 55117815

IUPAC3-(3,4-dimethylanilino)-3-phenylpropanenitrile
SMILESCc1ccc(NC(CC#N)c2ccccc2)cc1C
InChIInChI=1S/C17H18N2/c1-13-8-9-16(12-14(13)2)19-17(10-11-18)15-6-4-3-5-7-15/h3-9,12,17,19H,10H2,1-2H3
InChIKeyBSUACOGMJCUFJH-UHFFFAOYSA-N
MW250.35 g/mol
LogP4.37
Rot. Bonds4

About 3-(3,4-dimethylanilino)-3-phenylpropanenitrile

3-(3,4-dimethylanilino)-3-phenylpropanenitrile (PubChem CID 55117815) has the molecular formula C17H18N2 and a molecular weight of 250.35 g/mol. Its IUPAC name is 3-(3,4-dimethylanilino)-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-(3,4-dimethylanilino)-3-phenylpropanenitrile
PubChem CID55117815
Molecular FormulaC17H18N2
Molecular Weight250.35 g/mol
Exact Mass250.15
IUPAC Name3-(3,4-dimethylanilino)-3-phenylpropanenitrile
SMILESCc1ccc(NC(CC#N)c2ccccc2)cc1C
InChIInChI=1S/C17H18N2/c1-13-8-9-16(12-14(13)2)19-17(10-11-18)15-6-4-3-5-7-15/h3-9,12,17,19H,10H2,1-2H3
InChIKeyBSUACOGMJCUFJH-UHFFFAOYSA-N
XLogP4.37
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-bromo-3-methoxyanilino)-3-phenylpropanenitrile
CID 82867525
3-(3-fluoro-4-methoxyanilino)-3-phenylpropanenitrile
CID 62780205
3-(4-methylsulfanylanilino)-3-phenylpropanenitrile
CID 55117719
3-(3-methylsulfanylanilino)-3-phenylpropanenitrile
CID 62780712
3-(3-methoxyanilino)-3-phenylpropanenitrile
CID 62779366
3-(3,5-difluoroanilino)-3-phenylpropanenitrile
CID 62778864
3-[2-(2-methylphenyl)ethylamino]-3-phenylpropanenitrile
CID 79749127
3-(1,3-benzothiazol-6-ylamino)-3-phenylpropanenitrile
CID 107804835
3-(2-methoxy-5-methylanilino)-3-phenylpropanenitrile
CID 62780374
3-(2-methylsulfanylanilino)-3-phenylpropanenitrile
CID 107644742
3-(2-methoxyanilino)-3-phenylpropanenitrile
CID 62778351
3-(pent-3-ynylamino)-3-phenylpropanenitrile
CID 116643737

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylanilino)-3-phenylpropanenitrile?
The IUPAC name of 3-(3,4-dimethylanilino)-3-phenylpropanenitrile (CID 55117815) is 3-(3,4-dimethylanilino)-3-phenylpropanenitrile.
What is the SMILES notation for 3-(3,4-dimethylanilino)-3-phenylpropanenitrile?
The canonical SMILES for 3-(3,4-dimethylanilino)-3-phenylpropanenitrile is Cc1ccc(NC(CC#N)c2ccccc2)cc1C.
What is the InChIKey of 3-(3,4-dimethylanilino)-3-phenylpropanenitrile?
The InChIKey is BSUACOGMJCUFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2/c1-13-8-9-16(12-14(13)2)19-17(10-11-18)15-6-4-3-5-7-15/h3-9,12,17,19H,10H2,1-2H3.
What are the key properties of 3-(3,4-dimethylanilino)-3-phenylpropanenitrile?
3-(3,4-dimethylanilino)-3-phenylpropanenitrile has a molecular weight of 250.35 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylanilino)-3-phenylpropanenitrile is sourced from PubChem (CID 55117815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).