(1R,2S)-3-amino-1-(4-chloro-N-methylanilino)-1-(4-methoxyphenyl)propan-2-ol

C17H21ClN2O2 — CID 24897265

IUPAC(1R,2S)-3-amino-1-(4-chloro-N-methylanilino)-1-(4-methoxyphenyl)propan-2-ol
SMILESCOc1ccc([C@H]([C@@H](O)CN)N(C)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H21ClN2O2/c1-20(14-7-5-13(18)6-8-14)17(16(21)11-19)12-3-9-15(22-2)10-4-12/h3-10,16-17,21H,11,19H2,1-2H3/t16-,17+/m0/s1
InChIKeyMOBQZGWCIPDPIZ-DLBZAZTESA-N
MW320.82 g/mol
LogP2.85
Rot. Bonds6

About (1R,2S)-3-amino-1-(4-chloro-N-methylanilino)-1-(4-methoxyphenyl)propan-2-ol

(1R,2S)-3-amino-1-(4-chloro-N-methylanilino)-1-(4-methoxyphenyl)propan-2-ol (PubChem CID 24897265) has the molecular formula C17H21ClN2O2 and a molecular weight of 320.82 g/mol. Its IUPAC name is (1R,2S)-3-amino-1-(4-chloro-N-methylanilino)-1-(4-methoxyphenyl)propan-2-ol.

Molecular Properties

Compound Name(1R,2S)-3-amino-1-(4-chloro-N-methylanilino)-1-(4-methoxyphenyl)propan-2-ol
PubChem CID24897265
Molecular FormulaC17H21ClN2O2
Molecular Weight320.82 g/mol
Exact Mass320.13
IUPAC Name(1R,2S)-3-amino-1-(4-chloro-N-methylanilino)-1-(4-methoxyphenyl)propan-2-ol
SMILESCOc1ccc([C@H]([C@@H](O)CN)N(C)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H21ClN2O2/c1-20(14-7-5-13(18)6-8-14)17(16(21)11-19)12-3-9-15(22-2)10-4-12/h3-10,16-17,21H,11,19H2,1-2H3/t16-,17+/m0/s1
InChIKeyMOBQZGWCIPDPIZ-DLBZAZTESA-N
XLogP2.85
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-3-amino-1-(4-chloro-N-methylanilino)-1-(4-methoxyphenyl)propan-2-ol?
The IUPAC name of (1R,2S)-3-amino-1-(4-chloro-N-methylanilino)-1-(4-methoxyphenyl)propan-2-ol (CID 24897265) is (1R,2S)-3-amino-1-(4-chloro-N-methylanilino)-1-(4-methoxyphenyl)propan-2-ol.
What is the SMILES notation for (1R,2S)-3-amino-1-(4-chloro-N-methylanilino)-1-(4-methoxyphenyl)propan-2-ol?
The canonical SMILES for (1R,2S)-3-amino-1-(4-chloro-N-methylanilino)-1-(4-methoxyphenyl)propan-2-ol is COc1ccc([C@H]([C@@H](O)CN)N(C)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (1R,2S)-3-amino-1-(4-chloro-N-methylanilino)-1-(4-methoxyphenyl)propan-2-ol?
The InChIKey is MOBQZGWCIPDPIZ-DLBZAZTESA-N. The full InChI is InChI=1S/C17H21ClN2O2/c1-20(14-7-5-13(18)6-8-14)17(16(21)11-19)12-3-9-15(22-2)10-4-12/h3-10,16-17,21H,11,19H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of (1R,2S)-3-amino-1-(4-chloro-N-methylanilino)-1-(4-methoxyphenyl)propan-2-ol?
(1R,2S)-3-amino-1-(4-chloro-N-methylanilino)-1-(4-methoxyphenyl)propan-2-ol has a molecular weight of 320.82 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-3-amino-1-(4-chloro-N-methylanilino)-1-(4-methoxyphenyl)propan-2-ol is sourced from PubChem (CID 24897265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).