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

C15H23BrN2 — CID 81381366

IUPAC(1S)-1-(3-bromophenyl)-N-[(1-methylpiperidin-2-yl)methyl]ethanamine
SMILESC[C@H](NCC1CCCCN1C)c1cccc(Br)c1
InChIInChI=1S/C15H23BrN2/c1-12(13-6-5-7-14(16)10-13)17-11-15-8-3-4-9-18(15)2/h5-7,10,12,15,17H,3-4,8-9,11H2,1-2H3/t12-,15?/m0/s1
InChIKeyGNGBCXUCGDWUEF-SFVWDYPZSA-N
MW311.27 g/mol
LogP3.58
Rot. Bonds4

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

(1S)-1-(3-bromophenyl)-N-[(1-methylpiperidin-2-yl)methyl]ethanamine (PubChem CID 81381366) has the molecular formula C15H23BrN2 and a molecular weight of 311.27 g/mol. Its IUPAC name is (1S)-1-(3-bromophenyl)-N-[(1-methylpiperidin-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-bromophenyl)-N-[(1-methylpiperidin-2-yl)methyl]ethanamine
PubChem CID81381366
Molecular FormulaC15H23BrN2
Molecular Weight311.27 g/mol
Exact Mass310.10
IUPAC Name(1S)-1-(3-bromophenyl)-N-[(1-methylpiperidin-2-yl)methyl]ethanamine
SMILESC[C@H](NCC1CCCCN1C)c1cccc(Br)c1
InChIInChI=1S/C15H23BrN2/c1-12(13-6-5-7-14(16)10-13)17-11-15-8-3-4-9-18(15)2/h5-7,10,12,15,17H,3-4,8-9,11H2,1-2H3/t12-,15?/m0/s1
InChIKeyGNGBCXUCGDWUEF-SFVWDYPZSA-N
XLogP3.58
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chlorophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine
CID 113260530
1-(3-methoxyphenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine
CID 103729491
1-(4-bromo-2-fluorophenyl)-N-[(1-methylpiperidin-2-yl)methyl]ethanamine
CID 82963875
(1R)-1-(4-methylphenyl)-N-[(1-methylpiperidin-2-yl)methyl]ethanamine
CID 81349160
1-(3-bromo-4-fluorophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine
CID 113260519
N-[1-(3-bromophenyl)ethyl]-3-(2-methylpiperidin-1-yl)propan-1-amine
CID 43193187
1-(3-bromophenyl)-N-(oxan-2-ylmethyl)ethanamine
CID 54949073
(1S)-1-(3-bromophenyl)-N-[(4-methylcyclohexyl)methyl]ethanamine
CID 81382309
(1S)-1-(furan-2-yl)-N-[(1-methylpiperidin-2-yl)methyl]ethanamine
CID 81403117
N-[1-(3-bromophenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 43203840
(1S)-1-(3-bromophenyl)-N-[(3-methylcyclohexyl)methyl]ethanamine
CID 81382312
(1R)-1-(3-methoxyphenyl)-N-[2-(1-methylpiperidin-2-yl)ethyl]ethanamine
CID 81373836

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromophenyl)-N-[(1-methylpiperidin-2-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-(3-bromophenyl)-N-[(1-methylpiperidin-2-yl)methyl]ethanamine (CID 81381366) is (1S)-1-(3-bromophenyl)-N-[(1-methylpiperidin-2-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(3-bromophenyl)-N-[(1-methylpiperidin-2-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(3-bromophenyl)-N-[(1-methylpiperidin-2-yl)methyl]ethanamine is C[C@H](NCC1CCCCN1C)c1cccc(Br)c1.
What is the InChIKey of (1S)-1-(3-bromophenyl)-N-[(1-methylpiperidin-2-yl)methyl]ethanamine?
The InChIKey is GNGBCXUCGDWUEF-SFVWDYPZSA-N. The full InChI is InChI=1S/C15H23BrN2/c1-12(13-6-5-7-14(16)10-13)17-11-15-8-3-4-9-18(15)2/h5-7,10,12,15,17H,3-4,8-9,11H2,1-2H3/t12-,15?/m0/s1.
What are the key properties of (1S)-1-(3-bromophenyl)-N-[(1-methylpiperidin-2-yl)methyl]ethanamine?
(1S)-1-(3-bromophenyl)-N-[(1-methylpiperidin-2-yl)methyl]ethanamine has a molecular weight of 311.27 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromophenyl)-N-[(1-methylpiperidin-2-yl)methyl]ethanamine is sourced from PubChem (CID 81381366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).