(3S)-3-amino-3-(3-bromo-4-chlorophenyl)butan-1-ol

C10H13BrClNO — CID 131215490

IUPAC(3S)-3-amino-3-(3-bromo-4-chlorophenyl)butan-1-ol
SMILESC[C@](N)(CCO)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C10H13BrClNO/c1-10(13,4-5-14)7-2-3-9(12)8(11)6-7/h2-3,6,14H,4-5,13H2,1H3/t10-/m0/s1
InChIKeyWBHDVGADHFOPOW-JTQLQIEISA-N
MW278.58 g/mol
LogP2.66
Rot. Bonds3

About (3S)-3-amino-3-(3-bromo-4-chlorophenyl)butan-1-ol

(3S)-3-amino-3-(3-bromo-4-chlorophenyl)butan-1-ol (PubChem CID 131215490) has the molecular formula C10H13BrClNO and a molecular weight of 278.58 g/mol. Its IUPAC name is (3S)-3-amino-3-(3-bromo-4-chlorophenyl)butan-1-ol.

Molecular Properties

Compound Name(3S)-3-amino-3-(3-bromo-4-chlorophenyl)butan-1-ol
PubChem CID131215490
Molecular FormulaC10H13BrClNO
Molecular Weight278.58 g/mol
Exact Mass276.99
IUPAC Name(3S)-3-amino-3-(3-bromo-4-chlorophenyl)butan-1-ol
SMILESC[C@](N)(CCO)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C10H13BrClNO/c1-10(13,4-5-14)7-2-3-9(12)8(11)6-7/h2-3,6,14H,4-5,13H2,1H3/t10-/m0/s1
InChIKeyWBHDVGADHFOPOW-JTQLQIEISA-N
XLogP2.66
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.58
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(3-bromo-4-chlorophenyl)butan-1-ol?
The IUPAC name of (3S)-3-amino-3-(3-bromo-4-chlorophenyl)butan-1-ol (CID 131215490) is (3S)-3-amino-3-(3-bromo-4-chlorophenyl)butan-1-ol.
What is the SMILES notation for (3S)-3-amino-3-(3-bromo-4-chlorophenyl)butan-1-ol?
The canonical SMILES for (3S)-3-amino-3-(3-bromo-4-chlorophenyl)butan-1-ol is C[C@](N)(CCO)c1ccc(Cl)c(Br)c1.
What is the InChIKey of (3S)-3-amino-3-(3-bromo-4-chlorophenyl)butan-1-ol?
The InChIKey is WBHDVGADHFOPOW-JTQLQIEISA-N. The full InChI is InChI=1S/C10H13BrClNO/c1-10(13,4-5-14)7-2-3-9(12)8(11)6-7/h2-3,6,14H,4-5,13H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-3-amino-3-(3-bromo-4-chlorophenyl)butan-1-ol?
(3S)-3-amino-3-(3-bromo-4-chlorophenyl)butan-1-ol has a molecular weight of 278.58 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(3-bromo-4-chlorophenyl)butan-1-ol is sourced from PubChem (CID 131215490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).