3-[3-[1-(methylamino)propyl]phenyl]benzonitrile

C17H18N2 — CID 54911796

IUPAC3-[3-[1-(methylamino)propyl]phenyl]benzonitrile
SMILESCCC(NC)c1cccc(-c2cccc(C#N)c2)c1
InChIInChI=1S/C17H18N2/c1-3-17(19-2)16-9-5-8-15(11-16)14-7-4-6-13(10-14)12-18/h4-11,17,19H,3H2,1-2H3
InChIKeyLNTVGQHUWNXMIQ-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.90
Rot. Bonds4

About 3-[3-[1-(methylamino)propyl]phenyl]benzonitrile

3-[3-[1-(methylamino)propyl]phenyl]benzonitrile (PubChem CID 54911796) has the molecular formula C17H18N2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-[3-[1-(methylamino)propyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[1-(methylamino)propyl]phenyl]benzonitrile
PubChem CID54911796
Molecular FormulaC17H18N2
Molecular Weight250.34 g/mol
Exact Mass250.15
IUPAC Name3-[3-[1-(methylamino)propyl]phenyl]benzonitrile
SMILESCCC(NC)c1cccc(-c2cccc(C#N)c2)c1
InChIInChI=1S/C17H18N2/c1-3-17(19-2)16-9-5-8-15(11-16)14-7-4-6-13(10-14)12-18/h4-11,17,19H,3H2,1-2H3
InChIKeyLNTVGQHUWNXMIQ-UHFFFAOYSA-N
XLogP3.90
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-1-(3-phenylphenyl)propan-1-amine
CID 54912079
3-[4-[1-(ethylamino)propyl]phenyl]benzonitrile
CID 61026220
5-[3-[1-(methylamino)propyl]phenyl]thiophene-2-carbonitrile
CID 55030874
1-[3-(3,4-dimethylphenyl)phenyl]-N-methylpropan-1-amine
CID 63424535
N-methyl-1-(3-pyridin-3-ylphenyl)propan-1-amine
CID 54911968
N-methyl-1-[3-(2,4,5-trimethylphenyl)phenyl]propan-1-amine
CID 64984941
3-[4-[1-(ethylamino)ethyl]phenyl]benzonitrile
CID 54912076
1-[3-(3-fluoro-4-methoxyphenyl)phenyl]-N-methylpropan-1-amine
CID 61033554
N-methyl-3-[1-(methylamino)propyl]aniline
CID 116951935
(1R)-1-(3-fluorophenyl)-N-methylpropan-1-amine
CID 93312415
1-[3-(2,4-difluorophenyl)phenyl]-N-methylpropan-1-amine
CID 61033126
N-methyl-1-[3-(2-methylthiophen-3-yl)phenyl]propan-1-amine
CID 102834501

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(methylamino)propyl]phenyl]benzonitrile?
The IUPAC name of 3-[3-[1-(methylamino)propyl]phenyl]benzonitrile (CID 54911796) is 3-[3-[1-(methylamino)propyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[3-[1-(methylamino)propyl]phenyl]benzonitrile?
The canonical SMILES for 3-[3-[1-(methylamino)propyl]phenyl]benzonitrile is CCC(NC)c1cccc(-c2cccc(C#N)c2)c1.
What is the InChIKey of 3-[3-[1-(methylamino)propyl]phenyl]benzonitrile?
The InChIKey is LNTVGQHUWNXMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2/c1-3-17(19-2)16-9-5-8-15(11-16)14-7-4-6-13(10-14)12-18/h4-11,17,19H,3H2,1-2H3.
What are the key properties of 3-[3-[1-(methylamino)propyl]phenyl]benzonitrile?
3-[3-[1-(methylamino)propyl]phenyl]benzonitrile has a molecular weight of 250.34 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(methylamino)propyl]phenyl]benzonitrile is sourced from PubChem (CID 54911796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).