4-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-methylbenzonitrile

C18H19N3 — CID 114484252

IUPAC4-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CN1CCc2ccc(N)cc2C1
InChIInChI=1S/C18H19N3/c1-13-8-14(10-19)2-3-16(13)11-21-7-6-15-4-5-18(20)9-17(15)12-21/h2-5,8-9H,6-7,11-12,20H2,1H3
InChIKeyFCNNIVGCJMUCAO-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.01
Rot. Bonds2

About 4-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-methylbenzonitrile

4-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-methylbenzonitrile (PubChem CID 114484252) has the molecular formula C18H19N3 and a molecular weight of 277.37 g/mol. Its IUPAC name is 4-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-methylbenzonitrile
PubChem CID114484252
Molecular FormulaC18H19N3
Molecular Weight277.37 g/mol
Exact Mass277.16
IUPAC Name4-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CN1CCc2ccc(N)cc2C1
InChIInChI=1S/C18H19N3/c1-13-8-14(10-19)2-3-16(13)11-21-7-6-15-4-5-18(20)9-17(15)12-21/h2-5,8-9H,6-7,11-12,20H2,1H3
InChIKeyFCNNIVGCJMUCAO-UHFFFAOYSA-N
XLogP3.01
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
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

2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine
CID 114346238
4-[(6-amino-2,3-dihydroindol-1-yl)methyl]-3-methylbenzonitrile
CID 114484217
3-methyl-4-(piperidin-1-ylmethyl)benzonitrile
CID 114480957
4-[(4-aminopiperidin-1-yl)methyl]-3-methylbenzonitrile
CID 114484783
4-(2,3-dihydroindol-1-ylmethyl)-3-methylbenzonitrile
CID 114480954
2-[(2-methylphenyl)methyl]-1,3-dihydroisoindol-5-amine
CID 43175797
2-benzyl-3,4-dihydro-1H-isoquinolin-7-amine;hydrochloride
CID 23298431
3-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)benzonitrile
CID 102665521
3-methyl-4-[[3-(methylamino)pyrrolidin-1-yl]methyl]benzonitrile
CID 114484948
4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylbenzonitrile
CID 114485271
4-[(6-aminoindol-1-yl)methyl]-3-methylbenzonitrile
CID 114480884
4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-3-methylbenzonitrile
CID 114481225

Frequently Asked Questions

What is the IUPAC name of 4-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-methylbenzonitrile (CID 114484252) is 4-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1CN1CCc2ccc(N)cc2C1.
What is the InChIKey of 4-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-methylbenzonitrile?
The InChIKey is FCNNIVGCJMUCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3/c1-13-8-14(10-19)2-3-16(13)11-21-7-6-15-4-5-18(20)9-17(15)12-21/h2-5,8-9H,6-7,11-12,20H2,1H3.
What are the key properties of 4-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-methylbenzonitrile?
4-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-methylbenzonitrile has a molecular weight of 277.37 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-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114484252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).