4-[(2-aminonaphthalen-1-yl)amino]-3-(2-methylpropyl)benzonitrile

C21H21N3 — CID 148894337

IUPAC4-[(2-aminonaphthalen-1-yl)amino]-3-(2-methylpropyl)benzonitrile
SMILESCC(C)Cc1cc(C#N)ccc1Nc1c(N)ccc2ccccc12
InChIInChI=1S/C21H21N3/c1-14(2)11-17-12-15(13-22)7-10-20(17)24-21-18-6-4-3-5-16(18)8-9-19(21)23/h3-10,12,14,24H,11,23H2,1-2H3
InChIKeyPFODQEQKTRSOJF-UHFFFAOYSA-N
MW315.42 g/mol
LogP5.24
Rot. Bonds4

About 4-[(2-aminonaphthalen-1-yl)amino]-3-(2-methylpropyl)benzonitrile

4-[(2-aminonaphthalen-1-yl)amino]-3-(2-methylpropyl)benzonitrile (PubChem CID 148894337) has the molecular formula C21H21N3 and a molecular weight of 315.42 g/mol. Its IUPAC name is 4-[(2-aminonaphthalen-1-yl)amino]-3-(2-methylpropyl)benzonitrile.

Molecular Properties

Compound Name4-[(2-aminonaphthalen-1-yl)amino]-3-(2-methylpropyl)benzonitrile
PubChem CID148894337
Molecular FormulaC21H21N3
Molecular Weight315.42 g/mol
Exact Mass315.17
IUPAC Name4-[(2-aminonaphthalen-1-yl)amino]-3-(2-methylpropyl)benzonitrile
SMILESCC(C)Cc1cc(C#N)ccc1Nc1c(N)ccc2ccccc12
InChIInChI=1S/C21H21N3/c1-14(2)11-17-12-15(13-22)7-10-20(17)24-21-18-6-4-3-5-16(18)8-9-19(21)23/h3-10,12,14,24H,11,23H2,1-2H3
InChIKeyPFODQEQKTRSOJF-UHFFFAOYSA-N
XLogP5.24
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.42
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(2-methylpropyl)benzonitrile
CID 146318653
4-[(2-aminonaphthalen-1-yl)-(1-phenylethenyl)amino]-3,5-bis(2-methylpropyl)benzonitrile
CID 163753895
2-(2-methylpropyl)benzene-1,4-dicarbonitrile
CID 86195160
3-[(1-aminonaphthalen-2-yl)amino]-5-methylbenzonitrile
CID 170439300
4-amino-3-[(2-methyl-1H-indol-3-yl)amino]benzonitrile
CID 115127198
1-N-(2-methoxy-5-methylphenyl)naphthalene-1,2-diamine
CID 57231048
4-amino-3-(propan-2-ylamino)benzonitrile
CID 104711363
3-amino-4-(2,3,5,6-tetramethylanilino)benzonitrile
CID 115127368
3-amino-4-(2,6-difluoroanilino)benzonitrile
CID 43518142
8-[(1R)-1-aminoethyl]naphthalene-2-carbonitrile;hydrochloride
CID 121237512
2-[(1-aminonaphthalen-2-yl)amino]propanenitrile
CID 23196314
3-amino-4-[[(2S)-butan-2-yl]amino]benzonitrile
CID 93094061

Frequently Asked Questions

What is the IUPAC name of 4-[(2-aminonaphthalen-1-yl)amino]-3-(2-methylpropyl)benzonitrile?
The IUPAC name of 4-[(2-aminonaphthalen-1-yl)amino]-3-(2-methylpropyl)benzonitrile (CID 148894337) is 4-[(2-aminonaphthalen-1-yl)amino]-3-(2-methylpropyl)benzonitrile.
What is the SMILES notation for 4-[(2-aminonaphthalen-1-yl)amino]-3-(2-methylpropyl)benzonitrile?
The canonical SMILES for 4-[(2-aminonaphthalen-1-yl)amino]-3-(2-methylpropyl)benzonitrile is CC(C)Cc1cc(C#N)ccc1Nc1c(N)ccc2ccccc12.
What is the InChIKey of 4-[(2-aminonaphthalen-1-yl)amino]-3-(2-methylpropyl)benzonitrile?
The InChIKey is PFODQEQKTRSOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3/c1-14(2)11-17-12-15(13-22)7-10-20(17)24-21-18-6-4-3-5-16(18)8-9-19(21)23/h3-10,12,14,24H,11,23H2,1-2H3.
What are the key properties of 4-[(2-aminonaphthalen-1-yl)amino]-3-(2-methylpropyl)benzonitrile?
4-[(2-aminonaphthalen-1-yl)amino]-3-(2-methylpropyl)benzonitrile has a molecular weight of 315.42 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-aminonaphthalen-1-yl)amino]-3-(2-methylpropyl)benzonitrile is sourced from PubChem (CID 148894337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).