1-[(3-bromo-4-chlorophenyl)methyl]-5-methylpiperidin-3-amine

C13H18BrClN2 — CID 83230226

IUPAC1-[(3-bromo-4-chlorophenyl)methyl]-5-methylpiperidin-3-amine
SMILESCC1CC(N)CN(Cc2ccc(Cl)c(Br)c2)C1
InChIInChI=1S/C13H18BrClN2/c1-9-4-11(16)8-17(6-9)7-10-2-3-13(15)12(14)5-10/h2-3,5,9,11H,4,6-8,16H2,1H3
InChIKeyXBOYKGVPUSXBTC-UHFFFAOYSA-N
MW317.66 g/mol
LogP3.27
Rot. Bonds2

About 1-[(3-bromo-4-chlorophenyl)methyl]-5-methylpiperidin-3-amine

1-[(3-bromo-4-chlorophenyl)methyl]-5-methylpiperidin-3-amine (PubChem CID 83230226) has the molecular formula C13H18BrClN2 and a molecular weight of 317.66 g/mol. Its IUPAC name is 1-[(3-bromo-4-chlorophenyl)methyl]-5-methylpiperidin-3-amine.

Molecular Properties

Compound Name1-[(3-bromo-4-chlorophenyl)methyl]-5-methylpiperidin-3-amine
PubChem CID83230226
Molecular FormulaC13H18BrClN2
Molecular Weight317.66 g/mol
Exact Mass316.03
IUPAC Name1-[(3-bromo-4-chlorophenyl)methyl]-5-methylpiperidin-3-amine
SMILESCC1CC(N)CN(Cc2ccc(Cl)c(Br)c2)C1
InChIInChI=1S/C13H18BrClN2/c1-9-4-11(16)8-17(6-9)7-10-2-3-13(15)12(14)5-10/h2-3,5,9,11H,4,6-8,16H2,1H3
InChIKeyXBOYKGVPUSXBTC-UHFFFAOYSA-N
XLogP3.27
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.66
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-chlorophenyl)methyl]-5-methylpiperidin-3-amine?
The IUPAC name of 1-[(3-bromo-4-chlorophenyl)methyl]-5-methylpiperidin-3-amine (CID 83230226) is 1-[(3-bromo-4-chlorophenyl)methyl]-5-methylpiperidin-3-amine.
What is the SMILES notation for 1-[(3-bromo-4-chlorophenyl)methyl]-5-methylpiperidin-3-amine?
The canonical SMILES for 1-[(3-bromo-4-chlorophenyl)methyl]-5-methylpiperidin-3-amine is CC1CC(N)CN(Cc2ccc(Cl)c(Br)c2)C1.
What is the InChIKey of 1-[(3-bromo-4-chlorophenyl)methyl]-5-methylpiperidin-3-amine?
The InChIKey is XBOYKGVPUSXBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClN2/c1-9-4-11(16)8-17(6-9)7-10-2-3-13(15)12(14)5-10/h2-3,5,9,11H,4,6-8,16H2,1H3.
What are the key properties of 1-[(3-bromo-4-chlorophenyl)methyl]-5-methylpiperidin-3-amine?
1-[(3-bromo-4-chlorophenyl)methyl]-5-methylpiperidin-3-amine has a molecular weight of 317.66 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-chlorophenyl)methyl]-5-methylpiperidin-3-amine is sourced from PubChem (CID 83230226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).