1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-methoxypropan-2-ol

C12H18BrNO2 — CID 81381420

IUPAC1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-methoxypropan-2-ol
SMILESCOCC(O)CN[C@@H](C)c1cccc(Br)c1
InChIInChI=1S/C12H18BrNO2/c1-9(14-7-12(15)8-16-2)10-4-3-5-11(13)6-10/h3-6,9,12,14-15H,7-8H2,1-2H3/t9-,12?/m0/s1
InChIKeyLMLYQBZHHUZEHZ-QHGLUPRGSA-N
MW288.19 g/mol
LogP2.11
Rot. Bonds6

About 1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-methoxypropan-2-ol

1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-methoxypropan-2-ol (PubChem CID 81381420) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is 1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-methoxypropan-2-ol
PubChem CID81381420
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Name1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-methoxypropan-2-ol
SMILESCOCC(O)CN[C@@H](C)c1cccc(Br)c1
InChIInChI=1S/C12H18BrNO2/c1-9(14-7-12(15)8-16-2)10-4-3-5-11(13)6-10/h3-6,9,12,14-15H,7-8H2,1-2H3/t9-,12?/m0/s1
InChIKeyLMLYQBZHHUZEHZ-QHGLUPRGSA-N
XLogP2.11
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-propan-2-yloxypropan-2-ol
CID 81381416
1-[1-(3-bromophenyl)ethylamino]-3-(2-ethoxyethoxy)propan-2-ol
CID 60746287
1-methoxy-3-[[(1R)-1-phenylethyl]amino]propan-2-ol
CID 78953875
(2R)-1-[[(1S)-1-(3-bromophenyl)ethyl]amino]propan-2-ol
CID 93082223
1-(3-bromophenoxy)-3-[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 63867364
1-[[(1R)-1-(3-bromophenyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 81382477
methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81381770
N-[(1R)-1-(3-bromophenyl)ethyl]-3-methoxypropan-1-amine
CID 28673434
1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methoxypropan-2-ol
CID 63928817
N-[(1R)-1-(3-bromophenyl)ethyl]-4-methoxybutan-1-amine
CID 104647522
3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-1,1,1-trifluoropropan-2-ol
CID 81381755
1-[1-(3-fluorophenyl)ethylamino]-3-(2-methoxyethoxy)propan-2-ol
CID 106989658

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-methoxypropan-2-ol?
The IUPAC name of 1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-methoxypropan-2-ol (CID 81381420) is 1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-methoxypropan-2-ol is COCC(O)CN[C@@H](C)c1cccc(Br)c1.
What is the InChIKey of 1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-methoxypropan-2-ol?
The InChIKey is LMLYQBZHHUZEHZ-QHGLUPRGSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-9(14-7-12(15)8-16-2)10-4-3-5-11(13)6-10/h3-6,9,12,14-15H,7-8H2,1-2H3/t9-,12?/m0/s1.
What are the key properties of 1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-methoxypropan-2-ol?
1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-methoxypropan-2-ol has a molecular weight of 288.19 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-methoxypropan-2-ol is sourced from PubChem (CID 81381420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).