4-bromo-2-(naphthalen-1-ylmethylamino)benzonitrile

C18H13BrN2 — CID 114901772

IUPAC4-bromo-2-(naphthalen-1-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(Br)cc1NCc1cccc2ccccc12
InChIInChI=1S/C18H13BrN2/c19-16-9-8-14(11-20)18(10-16)21-12-15-6-3-5-13-4-1-2-7-17(13)15/h1-10,21H,12H2
InChIKeyXMPXLQQVUVWYTA-UHFFFAOYSA-N
MW337.22 g/mol
LogP5.09
Rot. Bonds3

About 4-bromo-2-(naphthalen-1-ylmethylamino)benzonitrile

4-bromo-2-(naphthalen-1-ylmethylamino)benzonitrile (PubChem CID 114901772) has the molecular formula C18H13BrN2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 4-bromo-2-(naphthalen-1-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(naphthalen-1-ylmethylamino)benzonitrile
PubChem CID114901772
Molecular FormulaC18H13BrN2
Molecular Weight337.22 g/mol
Exact Mass336.03
IUPAC Name4-bromo-2-(naphthalen-1-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(Br)cc1NCc1cccc2ccccc12
InChIInChI=1S/C18H13BrN2/c19-16-9-8-14(11-20)18(10-16)21-12-15-6-3-5-13-4-1-2-7-17(13)15/h1-10,21H,12H2
InChIKeyXMPXLQQVUVWYTA-UHFFFAOYSA-N
XLogP5.09
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.22
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-aminophenyl)methylamino]-4-bromobenzonitrile
CID 114906877
4-bromo-2-(quinolin-8-ylmethylamino)benzonitrile
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CID 24903115
2-(benzylamino)-4-bromobenzonitrile
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4-bromo-2-(2,3-dihydro-1H-indol-7-ylmethylamino)benzonitrile
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4-bromo-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
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methyl 2-[(5-bromo-2-cyanoanilino)methyl]benzoate
CID 107797425
4-bromo-2-[(2,5-dimethylphenyl)methylamino]benzonitrile
CID 107797250
4-bromo-2-[(2-methoxy-3-pyridinyl)methylamino]benzonitrile
CID 114905243
4-bromo-2-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 107797851
2-[(3-amino-2-methylphenyl)methylamino]-5-bromobenzonitrile
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3-[(4-bromo-2-fluoroanilino)methyl]-2-fluorobenzonitrile
CID 103913692

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(naphthalen-1-ylmethylamino)benzonitrile?
The IUPAC name of 4-bromo-2-(naphthalen-1-ylmethylamino)benzonitrile (CID 114901772) is 4-bromo-2-(naphthalen-1-ylmethylamino)benzonitrile.
What is the SMILES notation for 4-bromo-2-(naphthalen-1-ylmethylamino)benzonitrile?
The canonical SMILES for 4-bromo-2-(naphthalen-1-ylmethylamino)benzonitrile is N#Cc1ccc(Br)cc1NCc1cccc2ccccc12.
What is the InChIKey of 4-bromo-2-(naphthalen-1-ylmethylamino)benzonitrile?
The InChIKey is XMPXLQQVUVWYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2/c19-16-9-8-14(11-20)18(10-16)21-12-15-6-3-5-13-4-1-2-7-17(13)15/h1-10,21H,12H2.
What are the key properties of 4-bromo-2-(naphthalen-1-ylmethylamino)benzonitrile?
4-bromo-2-(naphthalen-1-ylmethylamino)benzonitrile has a molecular weight of 337.22 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(naphthalen-1-ylmethylamino)benzonitrile is sourced from PubChem (CID 114901772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).