(2S)-4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butan-2-ol

C12H18BrNO — CID 96784164

IUPAC(2S)-4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butan-2-ol
SMILESC[C@H](O)CCN[C@@H](C)c1cccc(Br)c1
InChIInChI=1S/C12H18BrNO/c1-9(15)6-7-14-10(2)11-4-3-5-12(13)8-11/h3-5,8-10,14-15H,6-7H2,1-2H3/t9-,10-/m0/s1
InChIKeyHCTKIBXVXRITMX-UWVGGRQHSA-N
MW272.19 g/mol
LogP2.87
Rot. Bonds5

About (2S)-4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butan-2-ol

(2S)-4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butan-2-ol (PubChem CID 96784164) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is (2S)-4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butan-2-ol.

Molecular Properties

Compound Name(2S)-4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butan-2-ol
PubChem CID96784164
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name(2S)-4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butan-2-ol
SMILESC[C@H](O)CCN[C@@H](C)c1cccc(Br)c1
InChIInChI=1S/C12H18BrNO/c1-9(15)6-7-14-10(2)11-4-3-5-12(13)8-11/h3-5,8-10,14-15H,6-7H2,1-2H3/t9-,10-/m0/s1
InChIKeyHCTKIBXVXRITMX-UWVGGRQHSA-N
XLogP2.87
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(3-bromophenyl)ethyl]-3-methylbutan-1-amine
CID 43193038
(2R)-1-[[(1S)-1-(3-bromophenyl)ethyl]amino]propan-2-ol
CID 93082223
(2S)-4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butan-2-ol
CID 96787699
N-[1-(3-bromophenyl)ethyl]-3-methylsulfinylbutan-1-amine
CID 113348948
N-[1-(3-bromophenyl)ethyl]butan-1-amine
CID 43192396
4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]butan-2-ol
CID 64911419
4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butanoic acid
CID 81382738
N-[(1R)-1-(3-bromophenyl)ethyl]-3-methoxypropan-1-amine
CID 28673434
4-[1-(3-bromophenyl)ethylamino]butanenitrile
CID 61021299
4-[1-(3-nitrophenyl)ethylamino]butan-2-ol
CID 64912592
N-[1-(3-bromophenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 61166809
(1R)-N-[2-(3-bromophenoxy)ethyl]-1-(3-bromophenyl)ethanamine
CID 81381208

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butan-2-ol?
The IUPAC name of (2S)-4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butan-2-ol (CID 96784164) is (2S)-4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butan-2-ol.
What is the SMILES notation for (2S)-4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butan-2-ol?
The canonical SMILES for (2S)-4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butan-2-ol is C[C@H](O)CCN[C@@H](C)c1cccc(Br)c1.
What is the InChIKey of (2S)-4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butan-2-ol?
The InChIKey is HCTKIBXVXRITMX-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-9(15)6-7-14-10(2)11-4-3-5-12(13)8-11/h3-5,8-10,14-15H,6-7H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of (2S)-4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butan-2-ol?
(2S)-4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butan-2-ol has a molecular weight of 272.19 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butan-2-ol is sourced from PubChem (CID 96784164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).