[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-4-yl]methanamine

C13H18BrClN2 — CID 83230630

IUPAC[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-4-yl]methanamine
SMILESNCC1CCN(Cc2ccc(Cl)c(Br)c2)CC1
InChIInChI=1S/C13H18BrClN2/c14-12-7-11(1-2-13(12)15)9-17-5-3-10(8-16)4-6-17/h1-2,7,10H,3-6,8-9,16H2
InChIKeyIYNNYNBESVQEHX-UHFFFAOYSA-N
MW317.66 g/mol
LogP3.27
Rot. Bonds3

About [1-[(3-bromo-4-chlorophenyl)methyl]piperidin-4-yl]methanamine

[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-4-yl]methanamine (PubChem CID 83230630) has the molecular formula C13H18BrClN2 and a molecular weight of 317.66 g/mol. Its IUPAC name is [1-[(3-bromo-4-chlorophenyl)methyl]piperidin-4-yl]methanamine.

Molecular Properties

Compound Name[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-4-yl]methanamine
PubChem CID83230630
Molecular FormulaC13H18BrClN2
Molecular Weight317.66 g/mol
Exact Mass316.03
IUPAC Name[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-4-yl]methanamine
SMILESNCC1CCN(Cc2ccc(Cl)c(Br)c2)CC1
InChIInChI=1S/C13H18BrClN2/c14-12-7-11(1-2-13(12)15)9-17-5-3-10(8-16)4-6-17/h1-2,7,10H,3-6,8-9,16H2
InChIKeyIYNNYNBESVQEHX-UHFFFAOYSA-N
XLogP3.27
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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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Related Compounds

(3S)-1-[(3-bromo-4-chlorophenyl)methyl]pyrrolidin-3-ol
CID 103917989
[1-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 119917749
1-[(3-bromo-4-chlorophenyl)methyl]piperidin-3-ol
CID 115903800
1-[(3,4-dichlorophenyl)methyl]-4-propylpiperidine
CID 144996291
[1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 81436670
[1-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]methanamine
CID 166940750
[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanamine
CID 55209715
[1-[(4-fluoro-3-methylphenyl)methyl]piperidin-4-yl]methanamine
CID 62122086
3-[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 83233579
1-[(3-bromo-4-chlorophenyl)methyl]-5-methylpiperidin-3-amine
CID 83230226
1-[(3-bromo-4-chlorophenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride
CID 120909523
2-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-4-yl]ethanamine
CID 106817832

Frequently Asked Questions

What is the IUPAC name of [1-[(3-bromo-4-chlorophenyl)methyl]piperidin-4-yl]methanamine?
The IUPAC name of [1-[(3-bromo-4-chlorophenyl)methyl]piperidin-4-yl]methanamine (CID 83230630) is [1-[(3-bromo-4-chlorophenyl)methyl]piperidin-4-yl]methanamine.
What is the SMILES notation for [1-[(3-bromo-4-chlorophenyl)methyl]piperidin-4-yl]methanamine?
The canonical SMILES for [1-[(3-bromo-4-chlorophenyl)methyl]piperidin-4-yl]methanamine is NCC1CCN(Cc2ccc(Cl)c(Br)c2)CC1.
What is the InChIKey of [1-[(3-bromo-4-chlorophenyl)methyl]piperidin-4-yl]methanamine?
The InChIKey is IYNNYNBESVQEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClN2/c14-12-7-11(1-2-13(12)15)9-17-5-3-10(8-16)4-6-17/h1-2,7,10H,3-6,8-9,16H2.
What are the key properties of [1-[(3-bromo-4-chlorophenyl)methyl]piperidin-4-yl]methanamine?
[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-4-yl]methanamine has a molecular weight of 317.66 g/mol, XLogP of 3.27, 3 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]piperidin-4-yl]methanamine is sourced from PubChem (CID 83230630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).