(2S)-2-[1-(3-bromophenyl)ethylamino]butan-1-ol

C12H18BrNO — CID 104980716

IUPAC(2S)-2-[1-(3-bromophenyl)ethylamino]butan-1-ol
SMILESCC[C@@H](CO)NC(C)c1cccc(Br)c1
InChIInChI=1S/C12H18BrNO/c1-3-12(8-15)14-9(2)10-5-4-6-11(13)7-10/h4-7,9,12,14-15H,3,8H2,1-2H3/t9?,12-/m0/s1
InChIKeyBMVSLGUTGCFEDA-ACGXKRRESA-N
MW272.19 g/mol
LogP2.87
Rot. Bonds5

About (2S)-2-[1-(3-bromophenyl)ethylamino]butan-1-ol

(2S)-2-[1-(3-bromophenyl)ethylamino]butan-1-ol (PubChem CID 104980716) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is (2S)-2-[1-(3-bromophenyl)ethylamino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[1-(3-bromophenyl)ethylamino]butan-1-ol
PubChem CID104980716
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name(2S)-2-[1-(3-bromophenyl)ethylamino]butan-1-ol
SMILESCC[C@@H](CO)NC(C)c1cccc(Br)c1
InChIInChI=1S/C12H18BrNO/c1-3-12(8-15)14-9(2)10-5-4-6-11(13)7-10/h4-7,9,12,14-15H,3,8H2,1-2H3/t9?,12-/m0/s1
InChIKeyBMVSLGUTGCFEDA-ACGXKRRESA-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

(2R)-2-[[(1S)-1-(3-bromophenyl)ethyl]amino]butan-1-ol
CID 28723457
N-[1-(3-bromophenyl)ethyl]hexan-3-amine
CID 63477251
(2S)-2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]butan-1-ol
CID 28724284
N-[(1R)-1-(3-bromophenyl)ethyl]heptan-3-amine
CID 81382746
(2R)-2-[1-(4-bromo-3-methylphenyl)ethylamino]butan-1-ol
CID 103949550
2-(3-bromophenyl)-2-(pentan-3-ylamino)ethanol
CID 115894663
(2R)-2-[1-(3,4-dimethylphenyl)ethylamino]butan-1-ol
CID 103922500
2-[1-(3-bromophenyl)propan-2-ylamino]butan-1-ol
CID 115705338
1-(4-bromophenyl)-N-[1-(3-bromophenyl)ethyl]propan-1-amine
CID 43673216
4-[1-[[(1S)-1-(3-bromophenyl)ethyl]amino]propyl]phenol
CID 81381060
(2S)-2-[1-(3-nitrophenyl)ethylamino]butan-1-ol
CID 104980376
2-(1-naphthalen-2-ylethylamino)butan-1-ol
CID 43207106

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(3-bromophenyl)ethylamino]butan-1-ol?
The IUPAC name of (2S)-2-[1-(3-bromophenyl)ethylamino]butan-1-ol (CID 104980716) is (2S)-2-[1-(3-bromophenyl)ethylamino]butan-1-ol.
What is the SMILES notation for (2S)-2-[1-(3-bromophenyl)ethylamino]butan-1-ol?
The canonical SMILES for (2S)-2-[1-(3-bromophenyl)ethylamino]butan-1-ol is CC[C@@H](CO)NC(C)c1cccc(Br)c1.
What is the InChIKey of (2S)-2-[1-(3-bromophenyl)ethylamino]butan-1-ol?
The InChIKey is BMVSLGUTGCFEDA-ACGXKRRESA-N. The full InChI is InChI=1S/C12H18BrNO/c1-3-12(8-15)14-9(2)10-5-4-6-11(13)7-10/h4-7,9,12,14-15H,3,8H2,1-2H3/t9?,12-/m0/s1.
What are the key properties of (2S)-2-[1-(3-bromophenyl)ethylamino]butan-1-ol?
(2S)-2-[1-(3-bromophenyl)ethylamino]butan-1-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)-2-[1-(3-bromophenyl)ethylamino]butan-1-ol is sourced from PubChem (CID 104980716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).