N-[(4-bromo-2-methylphenyl)methyl]-2-piperidin-1-ylethanamine

C15H23BrN2 — CID 112699271

IUPACN-[(4-bromo-2-methylphenyl)methyl]-2-piperidin-1-ylethanamine
SMILESCc1cc(Br)ccc1CNCCN1CCCCC1
InChIInChI=1S/C15H23BrN2/c1-13-11-15(16)6-5-14(13)12-17-7-10-18-8-3-2-4-9-18/h5-6,11,17H,2-4,7-10,12H2,1H3
InChIKeyJECSKXYLXNLIKE-UHFFFAOYSA-N
MW311.27 g/mol
LogP3.33
Rot. Bonds5

About N-[(4-bromo-2-methylphenyl)methyl]-2-piperidin-1-ylethanamine

N-[(4-bromo-2-methylphenyl)methyl]-2-piperidin-1-ylethanamine (PubChem CID 112699271) has the molecular formula C15H23BrN2 and a molecular weight of 311.27 g/mol. Its IUPAC name is N-[(4-bromo-2-methylphenyl)methyl]-2-piperidin-1-ylethanamine.

Molecular Properties

Compound NameN-[(4-bromo-2-methylphenyl)methyl]-2-piperidin-1-ylethanamine
PubChem CID112699271
Molecular FormulaC15H23BrN2
Molecular Weight311.27 g/mol
Exact Mass310.10
IUPAC NameN-[(4-bromo-2-methylphenyl)methyl]-2-piperidin-1-ylethanamine
SMILESCc1cc(Br)ccc1CNCCN1CCCCC1
InChIInChI=1S/C15H23BrN2/c1-13-11-15(16)6-5-14(13)12-17-7-10-18-8-3-2-4-9-18/h5-6,11,17H,2-4,7-10,12H2,1H3
InChIKeyJECSKXYLXNLIKE-UHFFFAOYSA-N
XLogP3.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromo-2-methylphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 113406182
2-(azepan-1-yl)-N-[(2-methylphenyl)methyl]ethanamine
CID 60751882
N-[(2,4-dibromophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 107938811
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-pyrrolidin-1-ylethanamine
CID 43221984
2-(azepan-1-yl)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]ethanamine
CID 62475138
N-[(2-chloro-4-fluorophenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 60697863
N-[(2,5-dimethylthiophen-3-yl)methyl]-2-piperidin-1-ylethanamine
CID 54976929
N-[(3-ethyl-6-methylpyridazin-4-yl)methyl]-2-piperidin-1-ylethanamine
CID 104670179
N-[(4-bromo-2-methylphenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 115694878
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-piperidin-1-ylethanamine
CID 79605250
N-[(4-chloro-3-methylphenyl)methyl]-2-piperidin-1-ylethanamine
CID 113362652
N-[(2-fluoro-4-methoxyphenyl)methyl]-2-piperidin-1-ylethanamine
CID 102876339

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-methylphenyl)methyl]-2-piperidin-1-ylethanamine?
The IUPAC name of N-[(4-bromo-2-methylphenyl)methyl]-2-piperidin-1-ylethanamine (CID 112699271) is N-[(4-bromo-2-methylphenyl)methyl]-2-piperidin-1-ylethanamine.
What is the SMILES notation for N-[(4-bromo-2-methylphenyl)methyl]-2-piperidin-1-ylethanamine?
The canonical SMILES for N-[(4-bromo-2-methylphenyl)methyl]-2-piperidin-1-ylethanamine is Cc1cc(Br)ccc1CNCCN1CCCCC1.
What is the InChIKey of N-[(4-bromo-2-methylphenyl)methyl]-2-piperidin-1-ylethanamine?
The InChIKey is JECSKXYLXNLIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2/c1-13-11-15(16)6-5-14(13)12-17-7-10-18-8-3-2-4-9-18/h5-6,11,17H,2-4,7-10,12H2,1H3.
What are the key properties of N-[(4-bromo-2-methylphenyl)methyl]-2-piperidin-1-ylethanamine?
N-[(4-bromo-2-methylphenyl)methyl]-2-piperidin-1-ylethanamine has a molecular weight of 311.27 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-methylphenyl)methyl]-2-piperidin-1-ylethanamine is sourced from PubChem (CID 112699271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).