(1R,2S)-1-(3-bromophenyl)-2-(3,4-dichlorophenyl)-3-(methylamino)propan-1-ol

C16H16BrCl2NO — CID 118675661

IUPAC(1R,2S)-1-(3-bromophenyl)-2-(3,4-dichlorophenyl)-3-(methylamino)propan-1-ol
SMILESCNC[C@H](c1ccc(Cl)c(Cl)c1)[C@@H](O)c1cccc(Br)c1
InChIInChI=1S/C16H16BrCl2NO/c1-20-9-13(10-5-6-14(18)15(19)8-10)16(21)11-3-2-4-12(17)7-11/h2-8,13,16,20-21H,9H2,1H3/t13-,16+/m1/s1
InChIKeyNGXVLKNIKQVIQZ-CJNGLKHVSA-N
MW389.12 g/mol
LogP4.79
Rot. Bonds5

About (1R,2S)-1-(3-bromophenyl)-2-(3,4-dichlorophenyl)-3-(methylamino)propan-1-ol

(1R,2S)-1-(3-bromophenyl)-2-(3,4-dichlorophenyl)-3-(methylamino)propan-1-ol (PubChem CID 118675661) has the molecular formula C16H16BrCl2NO and a molecular weight of 389.12 g/mol. Its IUPAC name is (1R,2S)-1-(3-bromophenyl)-2-(3,4-dichlorophenyl)-3-(methylamino)propan-1-ol.

Molecular Properties

Compound Name(1R,2S)-1-(3-bromophenyl)-2-(3,4-dichlorophenyl)-3-(methylamino)propan-1-ol
PubChem CID118675661
Molecular FormulaC16H16BrCl2NO
Molecular Weight389.12 g/mol
Exact Mass386.98
IUPAC Name(1R,2S)-1-(3-bromophenyl)-2-(3,4-dichlorophenyl)-3-(methylamino)propan-1-ol
SMILESCNC[C@H](c1ccc(Cl)c(Cl)c1)[C@@H](O)c1cccc(Br)c1
InChIInChI=1S/C16H16BrCl2NO/c1-20-9-13(10-5-6-14(18)15(19)8-10)16(21)11-3-2-4-12(17)7-11/h2-8,13,16,20-21H,9H2,1H3/t13-,16+/m1/s1
InChIKeyNGXVLKNIKQVIQZ-CJNGLKHVSA-N
XLogP4.79
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.12
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(3-bromophenyl)-2-(3,4-dichlorophenyl)-3-(methylamino)propan-1-ol?
The IUPAC name of (1R,2S)-1-(3-bromophenyl)-2-(3,4-dichlorophenyl)-3-(methylamino)propan-1-ol (CID 118675661) is (1R,2S)-1-(3-bromophenyl)-2-(3,4-dichlorophenyl)-3-(methylamino)propan-1-ol.
What is the SMILES notation for (1R,2S)-1-(3-bromophenyl)-2-(3,4-dichlorophenyl)-3-(methylamino)propan-1-ol?
The canonical SMILES for (1R,2S)-1-(3-bromophenyl)-2-(3,4-dichlorophenyl)-3-(methylamino)propan-1-ol is CNC[C@H](c1ccc(Cl)c(Cl)c1)[C@@H](O)c1cccc(Br)c1.
What is the InChIKey of (1R,2S)-1-(3-bromophenyl)-2-(3,4-dichlorophenyl)-3-(methylamino)propan-1-ol?
The InChIKey is NGXVLKNIKQVIQZ-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H16BrCl2NO/c1-20-9-13(10-5-6-14(18)15(19)8-10)16(21)11-3-2-4-12(17)7-11/h2-8,13,16,20-21H,9H2,1H3/t13-,16+/m1/s1.
What are the key properties of (1R,2S)-1-(3-bromophenyl)-2-(3,4-dichlorophenyl)-3-(methylamino)propan-1-ol?
(1R,2S)-1-(3-bromophenyl)-2-(3,4-dichlorophenyl)-3-(methylamino)propan-1-ol has a molecular weight of 389.12 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(3-bromophenyl)-2-(3,4-dichlorophenyl)-3-(methylamino)propan-1-ol is sourced from PubChem (CID 118675661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).