Propanenitrile, 3-[(3-methylphenyl)amino]-

C10H12N2 — CID 119683

IUPAC3-(3-methylanilino)propanenitrile
SMILESCC1=CC(=CC=C1)NCCC#N
InChIInChI=1S/C10H12N2/c1-9-4-2-5-10(8-9)12-7-3-6-11/h2,4-5,8,12H,3,7H2,1H3
InChIKeyVUUHXRVVDUAGOL-UHFFFAOYSA-N
MW160.22 g/mol
LogP2.50
Rot. Bonds3

About Propanenitrile, 3-[(3-methylphenyl)amino]-

Propanenitrile, 3-[(3-methylphenyl)amino]- (PubChem CID 119683) has the molecular formula C10H12N2 and a molecular weight of 160.22 g/mol. Its IUPAC name is 3-(3-methylanilino)propanenitrile.

Molecular Properties

Compound NamePropanenitrile, 3-[(3-methylphenyl)amino]-
PubChem CID119683
Molecular FormulaC10H12N2
Molecular Weight160.22 g/mol
Exact Mass160.10
IUPAC Name3-(3-methylanilino)propanenitrile
SMILESCC1=CC(=CC=C1)NCCC#N
InChIInChI=1S/C10H12N2/c1-9-4-2-5-10(8-9)12-7-3-6-11/h2,4-5,8,12H,3,7H2,1H3
InChIKeyVUUHXRVVDUAGOL-UHFFFAOYSA-N
XLogP2.50
TPSA35.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity168

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-Ethylaniline
CID 7670
1-(3-(Trifluoromethyl)phenyl)piperazine
CID 4296
N-Isopropylaniline
CID 13032
N-ethyl-3-methylaniline
CID 7603
2-Amino-5-(diethylamino)toluene
CID 67364
N,N-Diethyltoluene-2,5-diamine hydrochloride
CID 108623
N-Butylaniline
CID 14310
N-(3-Methylphenyl)aniline
CID 14569
N,N-dimethyl-m-toluidine
CID 8488
N,N-diethyl-m-toluidine
CID 66679
3-Anilinopropionitrile
CID 14100
N,N'-Di-o-tolylethylenediamine
CID 66759

Frequently Asked Questions

What is the IUPAC name of Propanenitrile, 3-[(3-methylphenyl)amino]-?
The IUPAC name of Propanenitrile, 3-[(3-methylphenyl)amino]- (CID 119683) is 3-(3-methylanilino)propanenitrile.
What is the SMILES notation for Propanenitrile, 3-[(3-methylphenyl)amino]-?
The canonical SMILES for Propanenitrile, 3-[(3-methylphenyl)amino]- is CC1=CC(=CC=C1)NCCC#N.
What is the InChIKey of Propanenitrile, 3-[(3-methylphenyl)amino]-?
The InChIKey is VUUHXRVVDUAGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2/c1-9-4-2-5-10(8-9)12-7-3-6-11/h2,4-5,8,12H,3,7H2,1H3.
What are the key properties of Propanenitrile, 3-[(3-methylphenyl)amino]-?
Propanenitrile, 3-[(3-methylphenyl)amino]- has a molecular weight of 160.22 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Propanenitrile, 3-[(3-methylphenyl)amino]- is sourced from PubChem (CID 119683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).