3-[(4-methylphenyl)methyl-(2-methylpropyl)amino]propanenitrile

C15H22N2 — CID 54940299

IUPAC3-[(4-methylphenyl)methyl-(2-methylpropyl)amino]propanenitrile
SMILESCc1ccc(CN(CCC#N)CC(C)C)cc1
InChIInChI=1S/C15H22N2/c1-13(2)11-17(10-4-9-16)12-15-7-5-14(3)6-8-15/h5-8,13H,4,10-12H2,1-3H3
InChIKeyRLSRTTQKWOWXJW-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.37
Rot. Bonds6

About 3-[(4-methylphenyl)methyl-(2-methylpropyl)amino]propanenitrile

3-[(4-methylphenyl)methyl-(2-methylpropyl)amino]propanenitrile (PubChem CID 54940299) has the molecular formula C15H22N2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl-(2-methylpropyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(4-methylphenyl)methyl-(2-methylpropyl)amino]propanenitrile
PubChem CID54940299
Molecular FormulaC15H22N2
Molecular Weight230.35 g/mol
Exact Mass230.18
IUPAC Name3-[(4-methylphenyl)methyl-(2-methylpropyl)amino]propanenitrile
SMILESCc1ccc(CN(CCC#N)CC(C)C)cc1
InChIInChI=1S/C15H22N2/c1-13(2)11-17(10-4-9-16)12-15-7-5-14(3)6-8-15/h5-8,13H,4,10-12H2,1-3H3
InChIKeyRLSRTTQKWOWXJW-UHFFFAOYSA-N
XLogP3.37
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-iodophenyl)methyl-(2-methylpropyl)amino]propanenitrile
CID 65476575
4-[[2-cyanoethyl(2-methylpropyl)amino]methyl]-2-methoxybenzonitrile
CID 106787943
3-[2-methylpropyl-[(1-methylpyrazol-4-yl)methyl]amino]propanenitrile
CID 60691101
3-[(5-chlorothiophen-2-yl)methyl-(2-methylpropyl)amino]propanenitrile
CID 55028558
3-[(4-butan-2-ylphenyl)methyl-propylamino]propanenitrile
CID 21044621
3-[(2-amino-4-bromophenyl)methyl-(2-methylpropyl)amino]propanenitrile
CID 114380436
5-[2-cyanoethyl(2-methylpropyl)amino]pentanenitrile
CID 55028946
3-[1,3-benzothiazol-2-ylmethyl(2-methylpropyl)amino]propanenitrile
CID 115574403
3-[(1-butan-2-ylpyrazol-3-yl)methyl-(2-methylpropyl)amino]propanenitrile
CID 64800723
2-methyl-3-[3-methylbutyl-[(4-methylphenyl)methyl]amino]propanoic acid
CID 82328907
3-[2-methylpropyl-(2-oxo-3-phenylpropyl)amino]propanenitrile
CID 62051467
4-[[bis(2-methylpropyl)amino]methyl]aniline
CID 23507481

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methyl-(2-methylpropyl)amino]propanenitrile?
The IUPAC name of 3-[(4-methylphenyl)methyl-(2-methylpropyl)amino]propanenitrile (CID 54940299) is 3-[(4-methylphenyl)methyl-(2-methylpropyl)amino]propanenitrile.
What is the SMILES notation for 3-[(4-methylphenyl)methyl-(2-methylpropyl)amino]propanenitrile?
The canonical SMILES for 3-[(4-methylphenyl)methyl-(2-methylpropyl)amino]propanenitrile is Cc1ccc(CN(CCC#N)CC(C)C)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methyl-(2-methylpropyl)amino]propanenitrile?
The InChIKey is RLSRTTQKWOWXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2/c1-13(2)11-17(10-4-9-16)12-15-7-5-14(3)6-8-15/h5-8,13H,4,10-12H2,1-3H3.
What are the key properties of 3-[(4-methylphenyl)methyl-(2-methylpropyl)amino]propanenitrile?
3-[(4-methylphenyl)methyl-(2-methylpropyl)amino]propanenitrile has a molecular weight of 230.35 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methyl-(2-methylpropyl)amino]propanenitrile is sourced from PubChem (CID 54940299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).