3-[(1-aminonaphthalen-2-yl)amino]-5-methylbenzonitrile

C18H15N3 — CID 170439300

IUPAC3-[(1-aminonaphthalen-2-yl)amino]-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(Nc2ccc3ccccc3c2N)c1
InChIInChI=1S/C18H15N3/c1-12-8-13(11-19)10-15(9-12)21-17-7-6-14-4-2-3-5-16(14)18(17)20/h2-10,21H,20H2,1H3
InChIKeyYZAAYFSOVOIPJO-UHFFFAOYSA-N
MW273.34 g/mol
LogP4.35
Rot. Bonds2

About 3-[(1-aminonaphthalen-2-yl)amino]-5-methylbenzonitrile

3-[(1-aminonaphthalen-2-yl)amino]-5-methylbenzonitrile (PubChem CID 170439300) has the molecular formula C18H15N3 and a molecular weight of 273.34 g/mol. Its IUPAC name is 3-[(1-aminonaphthalen-2-yl)amino]-5-methylbenzonitrile.

Molecular Properties

Compound Name3-[(1-aminonaphthalen-2-yl)amino]-5-methylbenzonitrile
PubChem CID170439300
Molecular FormulaC18H15N3
Molecular Weight273.34 g/mol
Exact Mass273.13
IUPAC Name3-[(1-aminonaphthalen-2-yl)amino]-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(Nc2ccc3ccccc3c2N)c1
InChIInChI=1S/C18H15N3/c1-12-8-13(11-19)10-15(9-12)21-17-7-6-14-4-2-3-5-16(14)18(17)20/h2-10,21H,20H2,1H3
InChIKeyYZAAYFSOVOIPJO-UHFFFAOYSA-N
XLogP4.35
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-aminonaphthalen-2-yl)amino]-5-methylbenzonitrile?
The IUPAC name of 3-[(1-aminonaphthalen-2-yl)amino]-5-methylbenzonitrile (CID 170439300) is 3-[(1-aminonaphthalen-2-yl)amino]-5-methylbenzonitrile.
What is the SMILES notation for 3-[(1-aminonaphthalen-2-yl)amino]-5-methylbenzonitrile?
The canonical SMILES for 3-[(1-aminonaphthalen-2-yl)amino]-5-methylbenzonitrile is Cc1cc(C#N)cc(Nc2ccc3ccccc3c2N)c1.
What is the InChIKey of 3-[(1-aminonaphthalen-2-yl)amino]-5-methylbenzonitrile?
The InChIKey is YZAAYFSOVOIPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3/c1-12-8-13(11-19)10-15(9-12)21-17-7-6-14-4-2-3-5-16(14)18(17)20/h2-10,21H,20H2,1H3.
What are the key properties of 3-[(1-aminonaphthalen-2-yl)amino]-5-methylbenzonitrile?
3-[(1-aminonaphthalen-2-yl)amino]-5-methylbenzonitrile has a molecular weight of 273.34 g/mol, XLogP of 4.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-aminonaphthalen-2-yl)amino]-5-methylbenzonitrile is sourced from PubChem (CID 170439300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).