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

C16H18BrClN2 — CID 105006637

IUPACN-[(4-bromo-3-chlorophenyl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)c(Cl)c1)c1cnccc1C
InChIInChI=1S/C16H18BrClN2/c1-3-7-20-16(13-10-19-8-6-11(13)2)12-4-5-14(17)15(18)9-12/h4-6,8-10,16,20H,3,7H2,1-2H3
InChIKeyICTFWZZXJDLTOA-UHFFFAOYSA-N
MW353.69 g/mol
LogP4.89
Rot. Bonds5

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

N-[(4-bromo-3-chlorophenyl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine (PubChem CID 105006637) has the molecular formula C16H18BrClN2 and a molecular weight of 353.69 g/mol. Its IUPAC name is N-[(4-bromo-3-chlorophenyl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-chlorophenyl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine
PubChem CID105006637
Molecular FormulaC16H18BrClN2
Molecular Weight353.69 g/mol
Exact Mass352.03
IUPAC NameN-[(4-bromo-3-chlorophenyl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)c(Cl)c1)c1cnccc1C
InChIInChI=1S/C16H18BrClN2/c1-3-7-20-16(13-10-19-8-6-11(13)2)12-4-5-14(17)15(18)9-12/h4-6,8-10,16,20H,3,7H2,1-2H3
InChIKeyICTFWZZXJDLTOA-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-[(4-methyl-3-pyridinyl)-pyridin-4-ylmethyl]propan-1-amine
CID 66271195
N-[(3-fluoro-4-methylphenyl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine
CID 66270988
N-[(3,5-dimethylphenyl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine
CID 114878570
N-[(5-bromothiophen-3-yl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine
CID 105164352
N-[(4-bromo-3-chlorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 107130155
N-[(4-bromo-3-chlorophenyl)-(2,3-dichlorophenyl)methyl]propan-1-amine
CID 115851464
N-[(3-bromo-4-methylphenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine
CID 81457977
N-[1,3-dihydro-2-benzofuran-5-yl-(4-methyl-3-pyridinyl)methyl]propan-1-amine
CID 105006538
N-[(5-methylfuran-3-yl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine
CID 105006407
N-[(3-methoxyphenyl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine
CID 66272903
N-[(2-bromophenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine
CID 43497591
N-[(3-chloro-4-pyridinyl)-(4-propan-2-ylphenyl)methyl]propan-1-amine
CID 105144863

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-chlorophenyl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-3-chlorophenyl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine (CID 105006637) is N-[(4-bromo-3-chlorophenyl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-3-chlorophenyl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-3-chlorophenyl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine is CCCNC(c1ccc(Br)c(Cl)c1)c1cnccc1C.
What is the InChIKey of N-[(4-bromo-3-chlorophenyl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine?
The InChIKey is ICTFWZZXJDLTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrClN2/c1-3-7-20-16(13-10-19-8-6-11(13)2)12-4-5-14(17)15(18)9-12/h4-6,8-10,16,20H,3,7H2,1-2H3.
What are the key properties of N-[(4-bromo-3-chlorophenyl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine?
N-[(4-bromo-3-chlorophenyl)-(4-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-[(4-bromo-3-chlorophenyl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine is sourced from PubChem (CID 105006637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).