N-[(3-bromo-4-chlorophenyl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine

C16H18BrClN2 — CID 115567849

IUPACN-[(3-bromo-4-chlorophenyl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C)nc1)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C16H18BrClN2/c1-3-8-19-16(13-5-4-11(2)20-10-13)12-6-7-15(18)14(17)9-12/h4-7,9-10,16,19H,3,8H2,1-2H3
InChIKeyIETHHWGRAMCPAM-UHFFFAOYSA-N
MW353.69 g/mol
LogP4.89
Rot. Bonds5

About N-[(3-bromo-4-chlorophenyl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine

N-[(3-bromo-4-chlorophenyl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine (PubChem CID 115567849) has the molecular formula C16H18BrClN2 and a molecular weight of 353.69 g/mol. Its IUPAC name is N-[(3-bromo-4-chlorophenyl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-chlorophenyl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine
PubChem CID115567849
Molecular FormulaC16H18BrClN2
Molecular Weight353.69 g/mol
Exact Mass352.03
IUPAC NameN-[(3-bromo-4-chlorophenyl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C)nc1)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C16H18BrClN2/c1-3-8-19-16(13-5-4-11(2)20-10-13)12-6-7-15(18)14(17)9-12/h4-7,9-10,16,19H,3,8H2,1-2H3
InChIKeyIETHHWGRAMCPAM-UHFFFAOYSA-N
XLogP4.89
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.69
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(6-methyl-3-pyridinyl)-(4-propan-2-ylphenyl)methyl]propan-1-amine
CID 63155815
N-[(3-chloro-4-fluorophenyl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine
CID 63155972
N-[(3-bromo-4-methylphenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine
CID 81457977
N-[(4-ethylsulfanylphenyl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine
CID 106849296
N-[(2-bromo-5-methylphenyl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine
CID 115854714
N,N-dimethyl-4-[(6-methyl-3-pyridinyl)-(propylamino)methyl]aniline
CID 105146242
N-[(5-chloro-2-methylphenyl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine
CID 115854575
N-[(4-bromo-2-methylphenyl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine
CID 115854745
N-[(3-bromo-4-chlorophenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine
CID 105395392
N-[(3-bromo-4-chlorophenyl)-(3,4-dimethylphenyl)methyl]ethanamine
CID 115567471
N-[(4-chloro-1-ethylpyrazol-5-yl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine
CID 105183147
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine
CID 105183873

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-chlorophenyl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-4-chlorophenyl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine (CID 115567849) is N-[(3-bromo-4-chlorophenyl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-chlorophenyl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-4-chlorophenyl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine is CCCNC(c1ccc(C)nc1)c1ccc(Cl)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-chlorophenyl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine?
The InChIKey is IETHHWGRAMCPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrClN2/c1-3-8-19-16(13-5-4-11(2)20-10-13)12-6-7-15(18)14(17)9-12/h4-7,9-10,16,19H,3,8H2,1-2H3.
What are the key properties of N-[(3-bromo-4-chlorophenyl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine?
N-[(3-bromo-4-chlorophenyl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine has a molecular weight of 353.69 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-chlorophenyl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine is sourced from PubChem (CID 115567849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).