(1S)-1-[3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanamine

C15H23BrN2O — CID 102959008

IUPAC(1S)-1-[3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanamine
SMILESCOC1CN(c2ccc([C@H](C)N)cc2Br)CCC1C
InChIInChI=1S/C15H23BrN2O/c1-10-6-7-18(9-15(10)19-3)14-5-4-12(11(2)17)8-13(14)16/h4-5,8,10-11,15H,6-7,9,17H2,1-3H3/t10?,11-,15?/m0/s1
InChIKeyXQGYUPAOOAGRCZ-VTWZXRTESA-N
MW327.27 g/mol
LogP3.33
Rot. Bonds3

About (1S)-1-[3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanamine

(1S)-1-[3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanamine (PubChem CID 102959008) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is (1S)-1-[3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanamine
PubChem CID102959008
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC Name(1S)-1-[3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanamine
SMILESCOC1CN(c2ccc([C@H](C)N)cc2Br)CCC1C
InChIInChI=1S/C15H23BrN2O/c1-10-6-7-18(9-15(10)19-3)14-5-4-12(11(2)17)8-13(14)16/h4-5,8,10-11,15H,6-7,9,17H2,1-3H3/t10?,11-,15?/m0/s1
InChIKeyXQGYUPAOOAGRCZ-VTWZXRTESA-N
XLogP3.33
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanol
CID 102959884
(1R)-1-[3-bromo-4-(3,4-dimethylpiperidin-1-yl)phenyl]ethanamine
CID 104874422
1-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-4-methylpiperidin-3-ol
CID 102958923
1-[3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]-N-ethylethanamine
CID 102958984
(1S)-1-[3-bromo-4-(4-methylpiperidin-1-yl)phenyl]ethanamine
CID 78935793
1-[4-[(1R)-1-aminoethyl]-2-bromophenyl]piperidin-3-ol
CID 78934473
(1S)-1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethanamine
CID 63624095
5-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)aniline
CID 102955590
3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarboximidamide
CID 102958445
1-[6-(3-methoxy-4-methylpiperidin-1-yl)-3-pyridinyl]ethanamine
CID 102958961
(1S)-1-[3-bromo-4-(3,5-dimethylpiperidin-1-yl)phenyl]ethanamine
CID 63368310
(1S)-1-[3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanamine
CID 104937425

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanamine?
The IUPAC name of (1S)-1-[3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanamine (CID 102959008) is (1S)-1-[3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanamine is COC1CN(c2ccc([C@H](C)N)cc2Br)CCC1C.
What is the InChIKey of (1S)-1-[3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanamine?
The InChIKey is XQGYUPAOOAGRCZ-VTWZXRTESA-N. The full InChI is InChI=1S/C15H23BrN2O/c1-10-6-7-18(9-15(10)19-3)14-5-4-12(11(2)17)8-13(14)16/h4-5,8,10-11,15H,6-7,9,17H2,1-3H3/t10?,11-,15?/m0/s1.
What are the key properties of (1S)-1-[3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanamine?
(1S)-1-[3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanamine has a molecular weight of 327.27 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanamine is sourced from PubChem (CID 102959008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).