2-[amino-(3-methylphenyl)methyl]-1-methylindole-3-carbonitrile

C18H17N3 — CID 22299760

IUPAC2-[amino-(3-methylphenyl)methyl]-1-methylindole-3-carbonitrile
SMILESCc1cccc(C(N)c2c(C#N)c3ccccc3n2C)c1
InChIInChI=1S/C18H17N3/c1-12-6-5-7-13(10-12)17(20)18-15(11-19)14-8-3-4-9-16(14)21(18)2/h3-10,17H,20H2,1-2H3
InChIKeyVSNYUUPYAYUSMC-UHFFFAOYSA-N
MW275.36 g/mol
LogP3.41
Rot. Bonds2

About 2-[amino-(3-methylphenyl)methyl]-1-methylindole-3-carbonitrile

2-[amino-(3-methylphenyl)methyl]-1-methylindole-3-carbonitrile (PubChem CID 22299760) has the molecular formula C18H17N3 and a molecular weight of 275.36 g/mol. Its IUPAC name is 2-[amino-(3-methylphenyl)methyl]-1-methylindole-3-carbonitrile.

Molecular Properties

Compound Name2-[amino-(3-methylphenyl)methyl]-1-methylindole-3-carbonitrile
PubChem CID22299760
Molecular FormulaC18H17N3
Molecular Weight275.36 g/mol
Exact Mass275.14
IUPAC Name2-[amino-(3-methylphenyl)methyl]-1-methylindole-3-carbonitrile
SMILESCc1cccc(C(N)c2c(C#N)c3ccccc3n2C)c1
InChIInChI=1S/C18H17N3/c1-12-6-5-7-13(10-12)17(20)18-15(11-19)14-8-3-4-9-16(14)21(18)2/h3-10,17H,20H2,1-2H3
InChIKeyVSNYUUPYAYUSMC-UHFFFAOYSA-N
XLogP3.41
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-methylphenyl)-(3-methylphenyl)methanamine
CID 43828955
5-[amino-(3-methylphenyl)methyl]-1H-pyrazole-4-carbonitrile
CID 146268677
2-(5-amino-2-methyl-3-pyridinyl)-1-methylindole-3-carbonitrile
CID 174615135
2-amino-1,5-dimethylindole-3-carbonitrile
CID 21025755
2-[amino-(3-methylphenyl)methyl]aniline
CID 118675282
2,2-bis(3-methylphenyl)acetonitrile
CID 71128021
3-(3-methylphenyl)pentanedinitrile
CID 20546281
10-(3-methylphenyl)anthracene-9-carbonitrile
CID 170561667
(3S)-3-amino-3-(3-methylphenyl)propanenitrile;hydrochloride
CID 171260081
2-(1,3-dimethylindol-2-yl)-2-phenylethanamine
CID 84639525
(3-methylphenyl)methanediamine;dihydrochloride
CID 67649251
2-(1-ethylindol-3-yl)-2-(3-methylphenyl)ethanamine
CID 53213705

Frequently Asked Questions

What is the IUPAC name of 2-[amino-(3-methylphenyl)methyl]-1-methylindole-3-carbonitrile?
The IUPAC name of 2-[amino-(3-methylphenyl)methyl]-1-methylindole-3-carbonitrile (CID 22299760) is 2-[amino-(3-methylphenyl)methyl]-1-methylindole-3-carbonitrile.
What is the SMILES notation for 2-[amino-(3-methylphenyl)methyl]-1-methylindole-3-carbonitrile?
The canonical SMILES for 2-[amino-(3-methylphenyl)methyl]-1-methylindole-3-carbonitrile is Cc1cccc(C(N)c2c(C#N)c3ccccc3n2C)c1.
What is the InChIKey of 2-[amino-(3-methylphenyl)methyl]-1-methylindole-3-carbonitrile?
The InChIKey is VSNYUUPYAYUSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3/c1-12-6-5-7-13(10-12)17(20)18-15(11-19)14-8-3-4-9-16(14)21(18)2/h3-10,17H,20H2,1-2H3.
What are the key properties of 2-[amino-(3-methylphenyl)methyl]-1-methylindole-3-carbonitrile?
2-[amino-(3-methylphenyl)methyl]-1-methylindole-3-carbonitrile has a molecular weight of 275.36 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-(3-methylphenyl)methyl]-1-methylindole-3-carbonitrile is sourced from PubChem (CID 22299760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).