2-[3-[[benzyl(propan-2-yl)amino]methyl]phenyl]acetonitrile

C19H22N2 — CID 82135626

IUPAC2-[3-[[benzyl(propan-2-yl)amino]methyl]phenyl]acetonitrile
SMILESCC(C)N(Cc1ccccc1)Cc1cccc(CC#N)c1
InChIInChI=1S/C19H22N2/c1-16(2)21(14-18-7-4-3-5-8-18)15-19-10-6-9-17(13-19)11-12-20/h3-10,13,16H,11,14-15H2,1-2H3
InChIKeyLLPGBKMKDITYEH-UHFFFAOYSA-N
MW278.40 g/mol
LogP4.16
Rot. Bonds6

About 2-[3-[[benzyl(propan-2-yl)amino]methyl]phenyl]acetonitrile

2-[3-[[benzyl(propan-2-yl)amino]methyl]phenyl]acetonitrile (PubChem CID 82135626) has the molecular formula C19H22N2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 2-[3-[[benzyl(propan-2-yl)amino]methyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[[benzyl(propan-2-yl)amino]methyl]phenyl]acetonitrile
PubChem CID82135626
Molecular FormulaC19H22N2
Molecular Weight278.40 g/mol
Exact Mass278.18
IUPAC Name2-[3-[[benzyl(propan-2-yl)amino]methyl]phenyl]acetonitrile
SMILESCC(C)N(Cc1ccccc1)Cc1cccc(CC#N)c1
InChIInChI=1S/C19H22N2/c1-16(2)21(14-18-7-4-3-5-8-18)15-19-10-6-9-17(13-19)11-12-20/h3-10,13,16H,11,14-15H2,1-2H3
InChIKeyLLPGBKMKDITYEH-UHFFFAOYSA-N
XLogP4.16
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-[[benzyl(ethyl)amino]methyl]phenyl]acetonitrile
CID 82135629
2-[(3-chlorophenyl)methyl-propan-2-ylamino]acetonitrile
CID 51086725
2-[[benzyl(propan-2-yl)amino]methyl]-4-fluorobenzonitrile
CID 103760606
3-[[(3-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile
CID 43460263
2-[3-(N-phenylanilino)phenyl]acetonitrile
CID 141205110
2-[3-(1-fluoroethyl)phenyl]acetonitrile
CID 84764629
3-[[(2-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile
CID 43460439
3-[[2-cyanoethyl(propan-2-yl)amino]methyl]benzoic acid
CID 54998542
N-benzyl-N-[(3-bromo-4-methoxyphenyl)methyl]propan-2-amine
CID 60688895
2-[3-(N-ethylanilino)phenyl]acetonitrile
CID 57015161
N-benzyl-N-[(4-bromothiophen-2-yl)methyl]propan-2-amine
CID 63464320
2-[benzyl-[(2R)-1-hydroxypropan-2-yl]amino]acetonitrile
CID 71988819

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[benzyl(propan-2-yl)amino]methyl]phenyl]acetonitrile?
The IUPAC name of 2-[3-[[benzyl(propan-2-yl)amino]methyl]phenyl]acetonitrile (CID 82135626) is 2-[3-[[benzyl(propan-2-yl)amino]methyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[3-[[benzyl(propan-2-yl)amino]methyl]phenyl]acetonitrile?
The canonical SMILES for 2-[3-[[benzyl(propan-2-yl)amino]methyl]phenyl]acetonitrile is CC(C)N(Cc1ccccc1)Cc1cccc(CC#N)c1.
What is the InChIKey of 2-[3-[[benzyl(propan-2-yl)amino]methyl]phenyl]acetonitrile?
The InChIKey is LLPGBKMKDITYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2/c1-16(2)21(14-18-7-4-3-5-8-18)15-19-10-6-9-17(13-19)11-12-20/h3-10,13,16H,11,14-15H2,1-2H3.
What are the key properties of 2-[3-[[benzyl(propan-2-yl)amino]methyl]phenyl]acetonitrile?
2-[3-[[benzyl(propan-2-yl)amino]methyl]phenyl]acetonitrile has a molecular weight of 278.40 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[benzyl(propan-2-yl)amino]methyl]phenyl]acetonitrile is sourced from PubChem (CID 82135626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).