3-[3-amino-2-(2,5-dimethylphenyl)propyl]benzonitrile

C18H20N2 — CID 82140987

IUPAC3-[3-amino-2-(2,5-dimethylphenyl)propyl]benzonitrile
SMILESCc1ccc(C)c(C(CN)Cc2cccc(C#N)c2)c1
InChIInChI=1S/C18H20N2/c1-13-6-7-14(2)18(8-13)17(12-20)10-15-4-3-5-16(9-15)11-19/h3-9,17H,10,12,20H2,1-2H3
InChIKeyLUBMRHWMBSNJEU-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.46
Rot. Bonds4

About 3-[3-amino-2-(2,5-dimethylphenyl)propyl]benzonitrile

3-[3-amino-2-(2,5-dimethylphenyl)propyl]benzonitrile (PubChem CID 82140987) has the molecular formula C18H20N2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 3-[3-amino-2-(2,5-dimethylphenyl)propyl]benzonitrile.

Molecular Properties

Compound Name3-[3-amino-2-(2,5-dimethylphenyl)propyl]benzonitrile
PubChem CID82140987
Molecular FormulaC18H20N2
Molecular Weight264.37 g/mol
Exact Mass264.16
IUPAC Name3-[3-amino-2-(2,5-dimethylphenyl)propyl]benzonitrile
SMILESCc1ccc(C)c(C(CN)Cc2cccc(C#N)c2)c1
InChIInChI=1S/C18H20N2/c1-13-6-7-14(2)18(8-13)17(12-20)10-15-4-3-5-16(9-15)11-19/h3-9,17H,10,12,20H2,1-2H3
InChIKeyLUBMRHWMBSNJEU-UHFFFAOYSA-N
XLogP3.46
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-amino-2-phenylpropyl)benzonitrile
CID 82140960
2-(2,4-dimethylphenyl)-3-(3-methylphenyl)propan-1-amine
CID 83972875
3-[3-amino-2-(2,4-dimethoxyphenyl)propyl]benzonitrile
CID 82140994
3-[3-amino-2-(5-fluoro-2-methoxyphenyl)propyl]benzonitrile
CID 82140996
3-[(2R)-2-aminopropyl]benzonitrile
CID 130739273
3-[(2,5-dimethylphenyl)sulfanylmethyl]benzonitrile
CID 28548098
3-[2-cyano-2-(2-methoxy-5-methylphenyl)ethyl]benzonitrile
CID 82140953
3-(3-chlorophenyl)-2-(2,4-dimethylphenyl)propan-1-amine
CID 83972824
3-(2-methylpropyl)benzonitrile
CID 19024755
3-[(2,5-dimethylphenyl)sulfonylmethyl]benzonitrile
CID 60731180
2-(2,5-dimethylphenyl)-N',N'-dimethylpropane-1,3-diamine
CID 82077390
3-amino-2-(2,5-dimethylphenyl)propan-1-ol
CID 82280728

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-2-(2,5-dimethylphenyl)propyl]benzonitrile?
The IUPAC name of 3-[3-amino-2-(2,5-dimethylphenyl)propyl]benzonitrile (CID 82140987) is 3-[3-amino-2-(2,5-dimethylphenyl)propyl]benzonitrile.
What is the SMILES notation for 3-[3-amino-2-(2,5-dimethylphenyl)propyl]benzonitrile?
The canonical SMILES for 3-[3-amino-2-(2,5-dimethylphenyl)propyl]benzonitrile is Cc1ccc(C)c(C(CN)Cc2cccc(C#N)c2)c1.
What is the InChIKey of 3-[3-amino-2-(2,5-dimethylphenyl)propyl]benzonitrile?
The InChIKey is LUBMRHWMBSNJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2/c1-13-6-7-14(2)18(8-13)17(12-20)10-15-4-3-5-16(9-15)11-19/h3-9,17H,10,12,20H2,1-2H3.
What are the key properties of 3-[3-amino-2-(2,5-dimethylphenyl)propyl]benzonitrile?
3-[3-amino-2-(2,5-dimethylphenyl)propyl]benzonitrile has a molecular weight of 264.37 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-2-(2,5-dimethylphenyl)propyl]benzonitrile is sourced from PubChem (CID 82140987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).