4-[(5-bromo-3-pyridinyl)methylamino]-2-chlorobenzonitrile

C13H9BrClN3 — CID 104796715

IUPAC4-[(5-bromo-3-pyridinyl)methylamino]-2-chlorobenzonitrile
SMILESN#Cc1ccc(NCc2cncc(Br)c2)cc1Cl
InChIInChI=1S/C13H9BrClN3/c14-11-3-9(6-17-8-11)7-18-12-2-1-10(5-16)13(15)4-12/h1-4,6,8,18H,7H2
InChIKeyUKSWCVHAKURMQY-UHFFFAOYSA-N
MW322.59 g/mol
LogP3.98
Rot. Bonds3

About 4-[(5-bromo-3-pyridinyl)methylamino]-2-chlorobenzonitrile

4-[(5-bromo-3-pyridinyl)methylamino]-2-chlorobenzonitrile (PubChem CID 104796715) has the molecular formula C13H9BrClN3 and a molecular weight of 322.59 g/mol. Its IUPAC name is 4-[(5-bromo-3-pyridinyl)methylamino]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(5-bromo-3-pyridinyl)methylamino]-2-chlorobenzonitrile
PubChem CID104796715
Molecular FormulaC13H9BrClN3
Molecular Weight322.59 g/mol
Exact Mass320.97
IUPAC Name4-[(5-bromo-3-pyridinyl)methylamino]-2-chlorobenzonitrile
SMILESN#Cc1ccc(NCc2cncc(Br)c2)cc1Cl
InChIInChI=1S/C13H9BrClN3/c14-11-3-9(6-17-8-11)7-18-12-2-1-10(5-16)13(15)4-12/h1-4,6,8,18H,7H2
InChIKeyUKSWCVHAKURMQY-UHFFFAOYSA-N
XLogP3.98
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.59
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromo-3-pyridinyl)methyl]-3,4-dichloroaniline
CID 113454105
2-chloro-4-[(5-methyl-3-pyridinyl)methylamino]benzonitrile
CID 113341163
4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzonitrile
CID 83235729
N-[(5-bromo-3-pyridinyl)methyl]-3,4-dimethylaniline
CID 104796669
2-chloro-4-[(3-chloro-4-methylphenyl)methylamino]benzonitrile
CID 106816229
4-bromo-N-[(5-bromo-3-pyridinyl)methyl]-3-methylaniline
CID 104796643
2-chloro-4-[(4-nitrophenyl)methylamino]benzonitrile
CID 43244756
2-chloro-4-[(4-methylsulfanylphenyl)methylamino]benzonitrile
CID 43347931
4-[(5-bromofuran-2-yl)methylamino]-2-chlorobenzonitrile
CID 43348034
2-chloro-4-(2,3-dihydro-1H-inden-5-ylmethylamino)benzonitrile
CID 63939427
5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65336304
N-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 104796664

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-3-pyridinyl)methylamino]-2-chlorobenzonitrile?
The IUPAC name of 4-[(5-bromo-3-pyridinyl)methylamino]-2-chlorobenzonitrile (CID 104796715) is 4-[(5-bromo-3-pyridinyl)methylamino]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[(5-bromo-3-pyridinyl)methylamino]-2-chlorobenzonitrile?
The canonical SMILES for 4-[(5-bromo-3-pyridinyl)methylamino]-2-chlorobenzonitrile is N#Cc1ccc(NCc2cncc(Br)c2)cc1Cl.
What is the InChIKey of 4-[(5-bromo-3-pyridinyl)methylamino]-2-chlorobenzonitrile?
The InChIKey is UKSWCVHAKURMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClN3/c14-11-3-9(6-17-8-11)7-18-12-2-1-10(5-16)13(15)4-12/h1-4,6,8,18H,7H2.
What are the key properties of 4-[(5-bromo-3-pyridinyl)methylamino]-2-chlorobenzonitrile?
4-[(5-bromo-3-pyridinyl)methylamino]-2-chlorobenzonitrile has a molecular weight of 322.59 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-3-pyridinyl)methylamino]-2-chlorobenzonitrile is sourced from PubChem (CID 104796715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).