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

C18H19N3 — CID 107111498

IUPAC2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1NC1CCCc2cc(N)ccc21
InChIInChI=1S/C18H19N3/c1-12-4-2-6-14(11-19)18(12)21-17-7-3-5-13-10-15(20)8-9-16(13)17/h2,4,6,8-10,17,21H,3,5,7,20H2,1H3
InChIKeyZVPVHOLSGIBYSB-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.94
Rot. Bonds2

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

2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-3-methylbenzonitrile (PubChem CID 107111498) has the molecular formula C18H19N3 and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-3-methylbenzonitrile
PubChem CID107111498
Molecular FormulaC18H19N3
Molecular Weight277.37 g/mol
Exact Mass277.16
IUPAC Name2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1NC1CCCc2cc(N)ccc21
InChIInChI=1S/C18H19N3/c1-12-4-2-6-14(11-19)18(12)21-17-7-3-5-13-10-15(20)8-9-16(13)17/h2,4,6,8-10,17,21H,3,5,7,20H2,1H3
InChIKeyZVPVHOLSGIBYSB-UHFFFAOYSA-N
XLogP3.94
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-3-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzene-1,3-dicarbonitrile
CID 133498362
2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-6-methylpyridine-4-carbonitrile
CID 114770250
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2-cyano-3-methylbenzenesulfonamide;hydrochloride
CID 120722480
2-(cyclobutylamino)-3-methylbenzonitrile
CID 107106808
1-N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine
CID 116650402
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2-fluoro-3-methylbenzenesulfonamide
CID 120722427
3-methyl-2-[(2-methylcyclopentyl)amino]benzonitrile
CID 107106887
1-N-(1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine
CID 116650362
1-N-(6-ethyl-2-methylpyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine
CID 116650350
1-N-pentan-3-yl-1,2,3,4-tetrahydronaphthalene-1,6-diamine
CID 116650654
1-N-(5-chloropyrimidin-2-yl)-1,2,3,4-tetrahydronaphthalene-1,6-diamine
CID 116650411
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dimethylthiophene-2-carboxamide
CID 116649780

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-3-methylbenzonitrile?
The IUPAC name of 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-3-methylbenzonitrile (CID 107111498) is 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-3-methylbenzonitrile.
What is the SMILES notation for 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-3-methylbenzonitrile?
The canonical SMILES for 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-3-methylbenzonitrile is Cc1cccc(C#N)c1NC1CCCc2cc(N)ccc21.
What is the InChIKey of 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-3-methylbenzonitrile?
The InChIKey is ZVPVHOLSGIBYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3/c1-12-4-2-6-14(11-19)18(12)21-17-7-3-5-13-10-15(20)8-9-16(13)17/h2,4,6,8-10,17,21H,3,5,7,20H2,1H3.
What are the key properties of 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-3-methylbenzonitrile?
2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-3-methylbenzonitrile has a molecular weight of 277.37 g/mol, XLogP of 3.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-3-methylbenzonitrile is sourced from PubChem (CID 107111498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).