3-methyl-4-[(4-phenylbutan-2-ylamino)methyl]benzonitrile

C19H22N2 — CID 114480136

IUPAC3-methyl-4-[(4-phenylbutan-2-ylamino)methyl]benzonitrile
SMILESCc1cc(C#N)ccc1CNC(C)CCc1ccccc1
InChIInChI=1S/C19H22N2/c1-15-12-18(13-20)10-11-19(15)14-21-16(2)8-9-17-6-4-3-5-7-17/h3-7,10-12,16,21H,8-9,14H2,1-2H3
InChIKeyAHLRTJZTLCBMPX-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.98
Rot. Bonds6

About 3-methyl-4-[(4-phenylbutan-2-ylamino)methyl]benzonitrile

3-methyl-4-[(4-phenylbutan-2-ylamino)methyl]benzonitrile (PubChem CID 114480136) has the molecular formula C19H22N2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 3-methyl-4-[(4-phenylbutan-2-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[(4-phenylbutan-2-ylamino)methyl]benzonitrile
PubChem CID114480136
Molecular FormulaC19H22N2
Molecular Weight278.40 g/mol
Exact Mass278.18
IUPAC Name3-methyl-4-[(4-phenylbutan-2-ylamino)methyl]benzonitrile
SMILESCc1cc(C#N)ccc1CNC(C)CCc1ccccc1
InChIInChI=1S/C19H22N2/c1-15-12-18(13-20)10-11-19(15)14-21-16(2)8-9-17-6-4-3-5-7-17/h3-7,10-12,16,21H,8-9,14H2,1-2H3
InChIKeyAHLRTJZTLCBMPX-UHFFFAOYSA-N
XLogP3.98
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzonitrile
CID 114479854
N-[(2,5-dimethylphenyl)methyl]-4-phenylbutan-2-amine
CID 60657519
3-methyl-4-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzonitrile
CID 104930155
3-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]benzonitrile
CID 114480531
4-[(but-3-yn-2-ylamino)methyl]-3-methylbenzonitrile
CID 114480876
N-[(2-chlorophenyl)methyl]-4-phenylbutan-2-amine
CID 17211330
3-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]benzonitrile
CID 104930148
2,6-dimethyl-4-[(4-phenylbutan-2-ylamino)methyl]phenol
CID 43085015
3-methyl-4-[[methyl(2-phenylethyl)amino]methyl]benzonitrile
CID 114481231
3-methyl-4-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile
CID 114480165
4-[(4-phenylbutan-2-ylamino)methyl]pyridine-2-carbonitrile
CID 63882521
N-[(2-chlorophenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211329

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(4-phenylbutan-2-ylamino)methyl]benzonitrile?
The IUPAC name of 3-methyl-4-[(4-phenylbutan-2-ylamino)methyl]benzonitrile (CID 114480136) is 3-methyl-4-[(4-phenylbutan-2-ylamino)methyl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[(4-phenylbutan-2-ylamino)methyl]benzonitrile?
The canonical SMILES for 3-methyl-4-[(4-phenylbutan-2-ylamino)methyl]benzonitrile is Cc1cc(C#N)ccc1CNC(C)CCc1ccccc1.
What is the InChIKey of 3-methyl-4-[(4-phenylbutan-2-ylamino)methyl]benzonitrile?
The InChIKey is AHLRTJZTLCBMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2/c1-15-12-18(13-20)10-11-19(15)14-21-16(2)8-9-17-6-4-3-5-7-17/h3-7,10-12,16,21H,8-9,14H2,1-2H3.
What are the key properties of 3-methyl-4-[(4-phenylbutan-2-ylamino)methyl]benzonitrile?
3-methyl-4-[(4-phenylbutan-2-ylamino)methyl]benzonitrile has a molecular weight of 278.40 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(4-phenylbutan-2-ylamino)methyl]benzonitrile is sourced from PubChem (CID 114480136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).