(1S)-N-[(3-bromo-2-methoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine

C15H22BrNO2 — CID 97102481

IUPAC(1S)-N-[(3-bromo-2-methoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine
SMILESCOc1c(Br)cccc1CN[C@@H](C)C1CCOCC1
InChIInChI=1S/C15H22BrNO2/c1-11(12-6-8-19-9-7-12)17-10-13-4-3-5-14(16)15(13)18-2/h3-5,11-12,17H,6-10H2,1-2H3/t11-/m0/s1
InChIKeyYYMXLIAGJWIESU-NSHDSACASA-N
MW328.25 g/mol
LogP3.36
Rot. Bonds5

About (1S)-N-[(3-bromo-2-methoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine

(1S)-N-[(3-bromo-2-methoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine (PubChem CID 97102481) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is (1S)-N-[(3-bromo-2-methoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(3-bromo-2-methoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine
PubChem CID97102481
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Name(1S)-N-[(3-bromo-2-methoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine
SMILESCOc1c(Br)cccc1CN[C@@H](C)C1CCOCC1
InChIInChI=1S/C15H22BrNO2/c1-11(12-6-8-19-9-7-12)17-10-13-4-3-5-14(16)15(13)18-2/h3-5,11-12,17H,6-10H2,1-2H3/t11-/m0/s1
InChIKeyYYMXLIAGJWIESU-NSHDSACASA-N
XLogP3.36
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103769043
N-[(2,3-dimethoxyphenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115655289
2-bromo-6-[[1-(oxolan-3-yl)ethylamino]methyl]phenol
CID 115655218
(1S)-1-cycloheptyl-N-[(2,3-dimethoxyphenyl)methyl]ethanamine
CID 81391569
2-bromo-6-[(1-cyclopropylethylamino)methyl]phenol
CID 61390496
methyl 2-[[1-(oxan-4-yl)ethylamino]methyl]benzoate
CID 103923703
1-cyclopropyl-N-[(3-ethoxy-2-methoxyphenyl)methyl]ethanamine
CID 43224478
1-cyclopropyl-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
CID 43400170
N-[(2-bromophenyl)methyl]-1-cyclopentylethanamine
CID 62632119
N-[(2,4-dimethoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103769004
1-(oxan-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 103779552
(1S)-1-cyclopentyl-N-[(3,5-dibromo-2-methoxyphenyl)methyl]ethanamine
CID 81386867

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(3-bromo-2-methoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine?
The IUPAC name of (1S)-N-[(3-bromo-2-methoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine (CID 97102481) is (1S)-N-[(3-bromo-2-methoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine.
What is the SMILES notation for (1S)-N-[(3-bromo-2-methoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine?
The canonical SMILES for (1S)-N-[(3-bromo-2-methoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine is COc1c(Br)cccc1CN[C@@H](C)C1CCOCC1.
What is the InChIKey of (1S)-N-[(3-bromo-2-methoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine?
The InChIKey is YYMXLIAGJWIESU-NSHDSACASA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-11(12-6-8-19-9-7-12)17-10-13-4-3-5-14(16)15(13)18-2/h3-5,11-12,17H,6-10H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-N-[(3-bromo-2-methoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine?
(1S)-N-[(3-bromo-2-methoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine has a molecular weight of 328.25 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(3-bromo-2-methoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine is sourced from PubChem (CID 97102481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).