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

C19H26N2O — CID 68608839

IUPAC(2R,3S)-3-amino-1-[(3,4-dimethylphenyl)methylamino]-4-phenylbutan-2-ol
SMILESCc1ccc(CNC[C@@H](O)[C@@H](N)Cc2ccccc2)cc1C
InChIInChI=1S/C19H26N2O/c1-14-8-9-17(10-15(14)2)12-21-13-19(22)18(20)11-16-6-4-3-5-7-16/h3-10,18-19,21-22H,11-13,20H2,1-2H3/t18-,19+/m0/s1
InChIKeyTWVRIGRACRFLBW-RBUKOAKNSA-N
MW298.43 g/mol
LogP2.32
Rot. Bonds7

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

(2R,3S)-3-amino-1-[(3,4-dimethylphenyl)methylamino]-4-phenylbutan-2-ol (PubChem CID 68608839) has the molecular formula C19H26N2O and a molecular weight of 298.43 g/mol. Its IUPAC name is (2R,3S)-3-amino-1-[(3,4-dimethylphenyl)methylamino]-4-phenylbutan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-amino-1-[(3,4-dimethylphenyl)methylamino]-4-phenylbutan-2-ol
PubChem CID68608839
Molecular FormulaC19H26N2O
Molecular Weight298.43 g/mol
Exact Mass298.20
IUPAC Name(2R,3S)-3-amino-1-[(3,4-dimethylphenyl)methylamino]-4-phenylbutan-2-ol
SMILESCc1ccc(CNC[C@@H](O)[C@@H](N)Cc2ccccc2)cc1C
InChIInChI=1S/C19H26N2O/c1-14-8-9-17(10-15(14)2)12-21-13-19(22)18(20)11-16-6-4-3-5-7-16/h3-10,18-19,21-22H,11-13,20H2,1-2H3/t18-,19+/m0/s1
InChIKeyTWVRIGRACRFLBW-RBUKOAKNSA-N
XLogP2.32
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-amino-1-[(4-methylphenyl)methylamino]-4-phenylbutan-2-ol
CID 142662276
(2R,3S)-3-amino-1-(benzylamino)-4-phenylbutan-2-ol
CID 57428240
(2R,3S)-3-amino-1-[(3-tert-butylphenyl)methylamino]-4-phenylbutan-2-ol
CID 59569831
(2R,3S)-3-amino-1-[(4-chlorophenyl)methylamino]-4-phenylbutan-2-ol
CID 68609022
(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-4-phenyl-1-(2-phenylethylamino)butan-2-ol
CID 68607283
(2R,3S)-3-amino-1-(butylamino)-4-phenylbutan-2-ol
CID 57428241
(2S)-3-amino-4-phenyl-1-(pyridin-3-ylmethylamino)butan-2-ol
CID 142662312
(2S,3R)-2-amino-5-[(4-ethylphenyl)methylamino]-1-phenylpentan-3-ol
CID 68887734
1-[(3,4-dimethylphenyl)methylamino]propan-2-ol
CID 43220826
(2S)-3-amino-1-[(2,4-dimethoxyphenyl)methylamino]-4-phenylbutan-2-ol
CID 142662303

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-1-[(3,4-dimethylphenyl)methylamino]-4-phenylbutan-2-ol?
The IUPAC name of (2R,3S)-3-amino-1-[(3,4-dimethylphenyl)methylamino]-4-phenylbutan-2-ol (CID 68608839) is (2R,3S)-3-amino-1-[(3,4-dimethylphenyl)methylamino]-4-phenylbutan-2-ol.
What is the SMILES notation for (2R,3S)-3-amino-1-[(3,4-dimethylphenyl)methylamino]-4-phenylbutan-2-ol?
The canonical SMILES for (2R,3S)-3-amino-1-[(3,4-dimethylphenyl)methylamino]-4-phenylbutan-2-ol is Cc1ccc(CNC[C@@H](O)[C@@H](N)Cc2ccccc2)cc1C.
What is the InChIKey of (2R,3S)-3-amino-1-[(3,4-dimethylphenyl)methylamino]-4-phenylbutan-2-ol?
The InChIKey is TWVRIGRACRFLBW-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H26N2O/c1-14-8-9-17(10-15(14)2)12-21-13-19(22)18(20)11-16-6-4-3-5-7-16/h3-10,18-19,21-22H,11-13,20H2,1-2H3/t18-,19+/m0/s1.
What are the key properties of (2R,3S)-3-amino-1-[(3,4-dimethylphenyl)methylamino]-4-phenylbutan-2-ol?
(2R,3S)-3-amino-1-[(3,4-dimethylphenyl)methylamino]-4-phenylbutan-2-ol has a molecular weight of 298.43 g/mol, XLogP of 2.32, 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-[(3,4-dimethylphenyl)methylamino]-4-phenylbutan-2-ol is sourced from PubChem (CID 68608839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).