(1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-pyridin-3-ylethanamine

C15H17BrN2O — CID 78950918

IUPAC(1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-pyridin-3-ylethanamine
SMILESCOc1ccc(Br)cc1CN[C@@H](C)c1cccnc1
InChIInChI=1S/C15H17BrN2O/c1-11(12-4-3-7-17-9-12)18-10-13-8-14(16)5-6-15(13)19-2/h3-9,11,18H,10H2,1-2H3/t11-/m0/s1
InChIKeyDKZFAJHKZAMBOY-NSHDSACASA-N
MW321.22 g/mol
LogP3.70
Rot. Bonds5

About (1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-pyridin-3-ylethanamine

(1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-pyridin-3-ylethanamine (PubChem CID 78950918) has the molecular formula C15H17BrN2O and a molecular weight of 321.22 g/mol. Its IUPAC name is (1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-pyridin-3-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-pyridin-3-ylethanamine
PubChem CID78950918
Molecular FormulaC15H17BrN2O
Molecular Weight321.22 g/mol
Exact Mass320.05
IUPAC Name(1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-pyridin-3-ylethanamine
SMILESCOc1ccc(Br)cc1CN[C@@H](C)c1cccnc1
InChIInChI=1S/C15H17BrN2O/c1-11(12-4-3-7-17-9-12)18-10-13-8-14(16)5-6-15(13)19-2/h3-9,11,18H,10H2,1-2H3/t11-/m0/s1
InChIKeyDKZFAJHKZAMBOY-NSHDSACASA-N
XLogP3.70
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-pyridin-3-ylethanamine
CID 78978073
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 43217110
(1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81349676
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 60945297
2-methoxy-6-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]phenol
CID 28655237
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(2,6-difluorophenyl)ethanamine
CID 60946076
4-methoxy-2-[[[(1R)-1-pyridin-3-ylethyl]amino]methyl]phenol
CID 28656129
2-methoxy-5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
CID 79032872
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(2-chlorophenyl)ethanamine
CID 43217091
1-(3-bromo-4-methoxyphenyl)-N-[(1R)-1-pyridin-3-ylethyl]ethanamine
CID 81407566
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 134029103
4-bromo-2-ethyl-N-(1-pyridin-3-ylethyl)aniline
CID 81292604

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-pyridin-3-ylethanamine?
The IUPAC name of (1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-pyridin-3-ylethanamine (CID 78950918) is (1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-pyridin-3-ylethanamine.
What is the SMILES notation for (1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-pyridin-3-ylethanamine?
The canonical SMILES for (1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-pyridin-3-ylethanamine is COc1ccc(Br)cc1CN[C@@H](C)c1cccnc1.
What is the InChIKey of (1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-pyridin-3-ylethanamine?
The InChIKey is DKZFAJHKZAMBOY-NSHDSACASA-N. The full InChI is InChI=1S/C15H17BrN2O/c1-11(12-4-3-7-17-9-12)18-10-13-8-14(16)5-6-15(13)19-2/h3-9,11,18H,10H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-pyridin-3-ylethanamine?
(1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-pyridin-3-ylethanamine has a molecular weight of 321.22 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-pyridin-3-ylethanamine is sourced from PubChem (CID 78950918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).