(2R,3S)-3-amino-1-[(4-chlorophenyl)methylamino]-4-phenylbutan-2-ol

C17H21ClN2O — CID 68609022

IUPAC(2R,3S)-3-amino-1-[(4-chlorophenyl)methylamino]-4-phenylbutan-2-ol
SMILESN[C@@H](Cc1ccccc1)[C@H](O)CNCc1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN2O/c18-15-8-6-14(7-9-15)11-20-12-17(21)16(19)10-13-4-2-1-3-5-13/h1-9,16-17,20-21H,10-12,19H2/t16-,17+/m0/s1
InChIKeyBZMCKLZQNFIHHU-DLBZAZTESA-N
MW304.82 g/mol
LogP2.36
Rot. Bonds7

About (2R,3S)-3-amino-1-[(4-chlorophenyl)methylamino]-4-phenylbutan-2-ol

(2R,3S)-3-amino-1-[(4-chlorophenyl)methylamino]-4-phenylbutan-2-ol (PubChem CID 68609022) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is (2R,3S)-3-amino-1-[(4-chlorophenyl)methylamino]-4-phenylbutan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-amino-1-[(4-chlorophenyl)methylamino]-4-phenylbutan-2-ol
PubChem CID68609022
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC Name(2R,3S)-3-amino-1-[(4-chlorophenyl)methylamino]-4-phenylbutan-2-ol
SMILESN[C@@H](Cc1ccccc1)[C@H](O)CNCc1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN2O/c18-15-8-6-14(7-9-15)11-20-12-17(21)16(19)10-13-4-2-1-3-5-13/h1-9,16-17,20-21H,10-12,19H2/t16-,17+/m0/s1
InChIKeyBZMCKLZQNFIHHU-DLBZAZTESA-N
XLogP2.36
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S)-3-amino-1-(benzylamino)-4-phenylbutan-2-ol
CID 57428240
(2S)-3-amino-1-[(4-methylphenyl)methylamino]-4-phenylbutan-2-ol
CID 142662276
(2R,3S)-3-amino-1-[(4-methoxyphenyl)methylamino]-4-phenylbutan-2-ol
CID 68608457
(2R,3S)-3-amino-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-4-phenylbutan-2-ol
CID 69361428
(2R,3S)-3-amino-1-[(3,4-dimethylphenyl)methylamino]-4-phenylbutan-2-ol
CID 68608839
(2S)-3-amino-4-phenyl-1-(pyridin-3-ylmethylamino)butan-2-ol
CID 142662312
(2R,3S)-3-amino-4-phenyl-1-(2-phenylethylamino)butan-2-ol
CID 68607283
(2R,3S)-3-amino-1-[(3-tert-butylphenyl)methylamino]-4-phenylbutan-2-ol
CID 59569831
(2S,3R)-2-amino-5-[(4-ethylphenyl)methylamino]-1-phenylpentan-3-ol
CID 68887734
(2R,3S)-3-amino-1-[[2-(2-hydroxyethyl)phenyl]methylamino]-4-phenylbutan-2-ol
CID 68890620
(2R,3S)-3-amino-4-phenyl-1-(pyridin-2-ylmethylamino)butan-2-ol
CID 68608574
(2R,3S)-3-amino-1-(butylamino)-4-phenylbutan-2-ol
CID 57428241

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-1-[(4-chlorophenyl)methylamino]-4-phenylbutan-2-ol?
The IUPAC name of (2R,3S)-3-amino-1-[(4-chlorophenyl)methylamino]-4-phenylbutan-2-ol (CID 68609022) is (2R,3S)-3-amino-1-[(4-chlorophenyl)methylamino]-4-phenylbutan-2-ol.
What is the SMILES notation for (2R,3S)-3-amino-1-[(4-chlorophenyl)methylamino]-4-phenylbutan-2-ol?
The canonical SMILES for (2R,3S)-3-amino-1-[(4-chlorophenyl)methylamino]-4-phenylbutan-2-ol is N[C@@H](Cc1ccccc1)[C@H](O)CNCc1ccc(Cl)cc1.
What is the InChIKey of (2R,3S)-3-amino-1-[(4-chlorophenyl)methylamino]-4-phenylbutan-2-ol?
The InChIKey is BZMCKLZQNFIHHU-DLBZAZTESA-N. The full InChI is InChI=1S/C17H21ClN2O/c18-15-8-6-14(7-9-15)11-20-12-17(21)16(19)10-13-4-2-1-3-5-13/h1-9,16-17,20-21H,10-12,19H2/t16-,17+/m0/s1.
What are the key properties of (2R,3S)-3-amino-1-[(4-chlorophenyl)methylamino]-4-phenylbutan-2-ol?
(2R,3S)-3-amino-1-[(4-chlorophenyl)methylamino]-4-phenylbutan-2-ol has a molecular weight of 304.82 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-1-[(4-chlorophenyl)methylamino]-4-phenylbutan-2-ol is sourced from PubChem (CID 68609022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).