(1R,2S)-1-(4-bromophenyl)-3-[chloro(methyl)amino]-2-phenylpropan-1-ol

C16H17BrClNO — CID 88869712

IUPAC(1R,2S)-1-(4-bromophenyl)-3-[chloro(methyl)amino]-2-phenylpropan-1-ol
SMILESCN(Cl)C[C@H](c1ccccc1)[C@@H](O)c1ccc(Br)cc1
InChIInChI=1S/C16H17BrClNO/c1-19(18)11-15(12-5-3-2-4-6-12)16(20)13-7-9-14(17)10-8-13/h2-10,15-16,20H,11H2,1H3/t15-,16+/m1/s1
InChIKeyIXMUQXBXULJXFI-CVEARBPZSA-N
MW354.68 g/mol
LogP4.35
Rot. Bonds5

About (1R,2S)-1-(4-bromophenyl)-3-[chloro(methyl)amino]-2-phenylpropan-1-ol

(1R,2S)-1-(4-bromophenyl)-3-[chloro(methyl)amino]-2-phenylpropan-1-ol (PubChem CID 88869712) has the molecular formula C16H17BrClNO and a molecular weight of 354.68 g/mol. Its IUPAC name is (1R,2S)-1-(4-bromophenyl)-3-[chloro(methyl)amino]-2-phenylpropan-1-ol.

Molecular Properties

Compound Name(1R,2S)-1-(4-bromophenyl)-3-[chloro(methyl)amino]-2-phenylpropan-1-ol
PubChem CID88869712
Molecular FormulaC16H17BrClNO
Molecular Weight354.68 g/mol
Exact Mass353.02
IUPAC Name(1R,2S)-1-(4-bromophenyl)-3-[chloro(methyl)amino]-2-phenylpropan-1-ol
SMILESCN(Cl)C[C@H](c1ccccc1)[C@@H](O)c1ccc(Br)cc1
InChIInChI=1S/C16H17BrClNO/c1-19(18)11-15(12-5-3-2-4-6-12)16(20)13-7-9-14(17)10-8-13/h2-10,15-16,20H,11H2,1H3/t15-,16+/m1/s1
InChIKeyIXMUQXBXULJXFI-CVEARBPZSA-N
XLogP4.35
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.68
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(4-bromophenyl)-3-[chloro(methyl)amino]-2-phenylpropan-1-ol?
The IUPAC name of (1R,2S)-1-(4-bromophenyl)-3-[chloro(methyl)amino]-2-phenylpropan-1-ol (CID 88869712) is (1R,2S)-1-(4-bromophenyl)-3-[chloro(methyl)amino]-2-phenylpropan-1-ol.
What is the SMILES notation for (1R,2S)-1-(4-bromophenyl)-3-[chloro(methyl)amino]-2-phenylpropan-1-ol?
The canonical SMILES for (1R,2S)-1-(4-bromophenyl)-3-[chloro(methyl)amino]-2-phenylpropan-1-ol is CN(Cl)C[C@H](c1ccccc1)[C@@H](O)c1ccc(Br)cc1.
What is the InChIKey of (1R,2S)-1-(4-bromophenyl)-3-[chloro(methyl)amino]-2-phenylpropan-1-ol?
The InChIKey is IXMUQXBXULJXFI-CVEARBPZSA-N. The full InChI is InChI=1S/C16H17BrClNO/c1-19(18)11-15(12-5-3-2-4-6-12)16(20)13-7-9-14(17)10-8-13/h2-10,15-16,20H,11H2,1H3/t15-,16+/m1/s1.
What are the key properties of (1R,2S)-1-(4-bromophenyl)-3-[chloro(methyl)amino]-2-phenylpropan-1-ol?
(1R,2S)-1-(4-bromophenyl)-3-[chloro(methyl)amino]-2-phenylpropan-1-ol has a molecular weight of 354.68 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(4-bromophenyl)-3-[chloro(methyl)amino]-2-phenylpropan-1-ol is sourced from PubChem (CID 88869712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).