N-[(3-bromophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine

C15H23BrN2 — CID 115615071

IUPACN-[(3-bromophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
SMILESCN1CCC(CCNCc2cccc(Br)c2)CC1
InChIInChI=1S/C15H23BrN2/c1-18-9-6-13(7-10-18)5-8-17-12-14-3-2-4-15(16)11-14/h2-4,11,13,17H,5-10,12H2,1H3
InChIKeyMOVAGMVYBYDLJF-UHFFFAOYSA-N
MW311.27 g/mol
LogP3.27
Rot. Bonds5

About N-[(3-bromophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine

N-[(3-bromophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine (PubChem CID 115615071) has the molecular formula C15H23BrN2 and a molecular weight of 311.27 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
PubChem CID115615071
Molecular FormulaC15H23BrN2
Molecular Weight311.27 g/mol
Exact Mass310.10
IUPAC NameN-[(3-bromophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
SMILESCN1CCC(CCNCc2cccc(Br)c2)CC1
InChIInChI=1S/C15H23BrN2/c1-18-9-6-13(7-10-18)5-8-17-12-14-3-2-4-15(16)11-14/h2-4,11,13,17H,5-10,12H2,1H3
InChIKeyMOVAGMVYBYDLJF-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
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-[(3-bromophenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine
CID 60856573
N-[(3-bromo-5-fluorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 114515369
2-bromo-4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]phenol
CID 114515226
N-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 115907007
N-[(4-bromo-3-chlorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 103581684
2-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)ethanamine
CID 115615049
N-[(4-ethylphenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 115615095
N-[(4-tert-butylphenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 115615117
N-[(4-methoxy-3-methylphenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 115615017
N-[[4-(methoxymethyl)phenyl]methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 115653390
2-methoxy-4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]phenol
CID 115978550
N-[[4-(difluoromethyl)phenyl]methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 114515163

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine?
The IUPAC name of N-[(3-bromophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine (CID 115615071) is N-[(3-bromophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine?
The canonical SMILES for N-[(3-bromophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine is CN1CCC(CCNCc2cccc(Br)c2)CC1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine?
The InChIKey is MOVAGMVYBYDLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2/c1-18-9-6-13(7-10-18)5-8-17-12-14-3-2-4-15(16)11-14/h2-4,11,13,17H,5-10,12H2,1H3.
What are the key properties of N-[(3-bromophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine?
N-[(3-bromophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine has a molecular weight of 311.27 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine is sourced from PubChem (CID 115615071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).