N-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropyridin-3-amine

C13H12BrClN2O — CID 83167833

IUPACN-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropyridin-3-amine
SMILESCOc1ccc(CNc2cnccc2Cl)cc1Br
InChIInChI=1S/C13H12BrClN2O/c1-18-13-3-2-9(6-10(13)14)7-17-12-8-16-5-4-11(12)15/h2-6,8,17H,7H2,1H3
InChIKeyXBSPHWDBVPGEEE-UHFFFAOYSA-N
MW327.61 g/mol
LogP4.12
Rot. Bonds4

About N-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropyridin-3-amine

N-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropyridin-3-amine (PubChem CID 83167833) has the molecular formula C13H12BrClN2O and a molecular weight of 327.61 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropyridin-3-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropyridin-3-amine
PubChem CID83167833
Molecular FormulaC13H12BrClN2O
Molecular Weight327.61 g/mol
Exact Mass325.98
IUPAC NameN-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropyridin-3-amine
SMILESCOc1ccc(CNc2cnccc2Cl)cc1Br
InChIInChI=1S/C13H12BrClN2O/c1-18-13-3-2-9(6-10(13)14)7-17-12-8-16-5-4-11(12)15/h2-6,8,17H,7H2,1H3
InChIKeyXBSPHWDBVPGEEE-UHFFFAOYSA-N
XLogP4.12
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.61
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-chloropyridin-3-amine
CID 83163614
4-chloro-N-[(2-methoxy-5-methylphenyl)methyl]pyridin-3-amine
CID 83167191
4-chloro-N-[(6-methoxy-3-pyridinyl)methyl]pyridin-3-amine
CID 114936877
N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloro-2-fluoroaniline
CID 43231721
N-[(3-bromo-4-chlorophenyl)methyl]-5-chloro-2-methoxyaniline
CID 83235721
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpyridin-3-amine
CID 63329564
N-[(3-bromo-4-methoxyphenyl)methyl]thiadiazol-5-amine
CID 107649676
N-[(3-bromo-4-methoxyphenyl)methyl]-2-chloroethanamine
CID 65026221
4-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]aniline
CID 43229311
N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-iodoaniline
CID 79768476
N-[(3-bromo-4-methoxyphenyl)methyl]-6-fluoropyridin-3-amine
CID 103825840
3-bromo-N-[(3-chloro-4-methylphenyl)methyl]-4-methoxyaniline
CID 106816897

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropyridin-3-amine?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropyridin-3-amine (CID 83167833) is N-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropyridin-3-amine.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropyridin-3-amine?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropyridin-3-amine is COc1ccc(CNc2cnccc2Cl)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropyridin-3-amine?
The InChIKey is XBSPHWDBVPGEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2O/c1-18-13-3-2-9(6-10(13)14)7-17-12-8-16-5-4-11(12)15/h2-6,8,17H,7H2,1H3.
What are the key properties of N-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropyridin-3-amine?
N-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropyridin-3-amine has a molecular weight of 327.61 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropyridin-3-amine is sourced from PubChem (CID 83167833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).