4-[(6-amino-2,3-dihydroindol-1-yl)methyl]-3-methylbenzonitrile

C17H17N3 — CID 114484217

IUPAC4-[(6-amino-2,3-dihydroindol-1-yl)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CN1CCc2ccc(N)cc21
InChIInChI=1S/C17H17N3/c1-12-8-13(10-18)2-3-15(12)11-20-7-6-14-4-5-16(19)9-17(14)20/h2-5,8-9H,6-7,11,19H2,1H3
InChIKeyZUMAHOPVTCLRDZ-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.01
Rot. Bonds2

About 4-[(6-amino-2,3-dihydroindol-1-yl)methyl]-3-methylbenzonitrile

4-[(6-amino-2,3-dihydroindol-1-yl)methyl]-3-methylbenzonitrile (PubChem CID 114484217) has the molecular formula C17H17N3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-[(6-amino-2,3-dihydroindol-1-yl)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(6-amino-2,3-dihydroindol-1-yl)methyl]-3-methylbenzonitrile
PubChem CID114484217
Molecular FormulaC17H17N3
Molecular Weight263.34 g/mol
Exact Mass263.14
IUPAC Name4-[(6-amino-2,3-dihydroindol-1-yl)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CN1CCc2ccc(N)cc21
InChIInChI=1S/C17H17N3/c1-12-8-13(10-18)2-3-15(12)11-20-7-6-14-4-5-16(19)9-17(14)20/h2-5,8-9H,6-7,11,19H2,1H3
InChIKeyZUMAHOPVTCLRDZ-UHFFFAOYSA-N
XLogP3.01
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(2,3-dihydroindol-1-ylmethyl)-3-methylbenzonitrile
CID 114480954
4-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-methylbenzonitrile
CID 114484252
3-methyl-4-[(4-oxo-2,3-dihydroquinolin-1-yl)methyl]benzonitrile
CID 114482316
2-[(6-amino-2,3-dihydroindol-1-yl)methyl]-4-fluorobenzonitrile
CID 107906091
3-methyl-4-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzonitrile
CID 114481209
4-[(6-aminoindol-1-yl)methyl]-3-methylbenzonitrile
CID 114480884
3-methyl-4-(piperidin-1-ylmethyl)benzonitrile
CID 114480957
3-methyl-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]benzonitrile
CID 114481344
3-methyl-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile
CID 102743866
4-[(4-aminopiperidin-1-yl)methyl]-3-methylbenzonitrile
CID 114484783
1-[(3-chloro-2-fluorophenyl)methyl]-2,3-dihydroindol-6-amine
CID 102856206
1-[(2-chloro-4-methylphenyl)methyl]-2,3-dihydroindol-5-amine
CID 106864189

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-2,3-dihydroindol-1-yl)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(6-amino-2,3-dihydroindol-1-yl)methyl]-3-methylbenzonitrile (CID 114484217) is 4-[(6-amino-2,3-dihydroindol-1-yl)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(6-amino-2,3-dihydroindol-1-yl)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(6-amino-2,3-dihydroindol-1-yl)methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1CN1CCc2ccc(N)cc21.
What is the InChIKey of 4-[(6-amino-2,3-dihydroindol-1-yl)methyl]-3-methylbenzonitrile?
The InChIKey is ZUMAHOPVTCLRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3/c1-12-8-13(10-18)2-3-15(12)11-20-7-6-14-4-5-16(19)9-17(14)20/h2-5,8-9H,6-7,11,19H2,1H3.
What are the key properties of 4-[(6-amino-2,3-dihydroindol-1-yl)methyl]-3-methylbenzonitrile?
4-[(6-amino-2,3-dihydroindol-1-yl)methyl]-3-methylbenzonitrile has a molecular weight of 263.34 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-2,3-dihydroindol-1-yl)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114484217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).