(3S)-3-amino-3-(5-bromo-2-chlorophenyl)butan-1-ol

C10H13BrClNO — CID 118305792

IUPAC(3S)-3-amino-3-(5-bromo-2-chlorophenyl)butan-1-ol
SMILESC[C@](N)(CCO)c1cc(Br)ccc1Cl
InChIInChI=1S/C10H13BrClNO/c1-10(13,4-5-14)8-6-7(11)2-3-9(8)12/h2-3,6,14H,4-5,13H2,1H3/t10-/m0/s1
InChIKeyIIDUHECNMVFUAV-JTQLQIEISA-N
MW278.58 g/mol
LogP2.66
Rot. Bonds3

About (3S)-3-amino-3-(5-bromo-2-chlorophenyl)butan-1-ol

(3S)-3-amino-3-(5-bromo-2-chlorophenyl)butan-1-ol (PubChem CID 118305792) has the molecular formula C10H13BrClNO and a molecular weight of 278.58 g/mol. Its IUPAC name is (3S)-3-amino-3-(5-bromo-2-chlorophenyl)butan-1-ol.

Molecular Properties

Compound Name(3S)-3-amino-3-(5-bromo-2-chlorophenyl)butan-1-ol
PubChem CID118305792
Molecular FormulaC10H13BrClNO
Molecular Weight278.58 g/mol
Exact Mass276.99
IUPAC Name(3S)-3-amino-3-(5-bromo-2-chlorophenyl)butan-1-ol
SMILESC[C@](N)(CCO)c1cc(Br)ccc1Cl
InChIInChI=1S/C10H13BrClNO/c1-10(13,4-5-14)8-6-7(11)2-3-9(8)12/h2-3,6,14H,4-5,13H2,1H3/t10-/m0/s1
InChIKeyIIDUHECNMVFUAV-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-(5-bromo-2-chlorophenyl)butan-1-ol?
The IUPAC name of (3S)-3-amino-3-(5-bromo-2-chlorophenyl)butan-1-ol (CID 118305792) is (3S)-3-amino-3-(5-bromo-2-chlorophenyl)butan-1-ol.
What is the SMILES notation for (3S)-3-amino-3-(5-bromo-2-chlorophenyl)butan-1-ol?
The canonical SMILES for (3S)-3-amino-3-(5-bromo-2-chlorophenyl)butan-1-ol is C[C@](N)(CCO)c1cc(Br)ccc1Cl.
What is the InChIKey of (3S)-3-amino-3-(5-bromo-2-chlorophenyl)butan-1-ol?
The InChIKey is IIDUHECNMVFUAV-JTQLQIEISA-N. The full InChI is InChI=1S/C10H13BrClNO/c1-10(13,4-5-14)8-6-7(11)2-3-9(8)12/h2-3,6,14H,4-5,13H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-3-amino-3-(5-bromo-2-chlorophenyl)butan-1-ol?
(3S)-3-amino-3-(5-bromo-2-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-(5-bromo-2-chlorophenyl)butan-1-ol is sourced from PubChem (CID 118305792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).