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

C21H30N2O — CID 59569831

IUPAC(2R,3S)-3-amino-1-[(3-tert-butylphenyl)methylamino]-4-phenylbutan-2-ol
SMILESCC(C)(C)c1cccc(CNC[C@@H](O)[C@@H](N)Cc2ccccc2)c1
InChIInChI=1S/C21H30N2O/c1-21(2,3)18-11-7-10-17(12-18)14-23-15-20(24)19(22)13-16-8-5-4-6-9-16/h4-12,19-20,23-24H,13-15,22H2,1-3H3/t19-,20+/m0/s1
InChIKeyLUYIBFONCYAYTR-VQTJNVASSA-N
MW326.48 g/mol
LogP3.00
Rot. Bonds7

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

(2R,3S)-3-amino-1-[(3-tert-butylphenyl)methylamino]-4-phenylbutan-2-ol (PubChem CID 59569831) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is (2R,3S)-3-amino-1-[(3-tert-butylphenyl)methylamino]-4-phenylbutan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-amino-1-[(3-tert-butylphenyl)methylamino]-4-phenylbutan-2-ol
PubChem CID59569831
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC Name(2R,3S)-3-amino-1-[(3-tert-butylphenyl)methylamino]-4-phenylbutan-2-ol
SMILESCC(C)(C)c1cccc(CNC[C@@H](O)[C@@H](N)Cc2ccccc2)c1
InChIInChI=1S/C21H30N2O/c1-21(2,3)18-11-7-10-17(12-18)14-23-15-20(24)19(22)13-16-8-5-4-6-9-16/h4-12,19-20,23-24H,13-15,22H2,1-3H3/t19-,20+/m0/s1
InChIKeyLUYIBFONCYAYTR-VQTJNVASSA-N
XLogP3.00
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 53.00
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
(2R,3S)-3-amino-1-[(3,4-dimethylphenyl)methylamino]-4-phenylbutan-2-ol
CID 68608839
(2S)-3-amino-1-[(4-methylphenyl)methylamino]-4-phenylbutan-2-ol
CID 142662276
(2R,3S)-3-amino-1-[(4-chlorophenyl)methylamino]-4-phenylbutan-2-ol
CID 68609022
(2R,3S)-3-amino-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-4-phenylbutan-2-ol
CID 69361428
(2R,3S)-3-amino-1-[(4-methoxyphenyl)methylamino]-4-phenylbutan-2-ol
CID 68608457
(2S)-3-amino-4-phenyl-1-(pyridin-3-ylmethylamino)butan-2-ol
CID 142662312
(2R,3S)-3-benzyl-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol
CID 123280578
(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
(2R,3S)-3-amino-4-phenyl-1-(pyridin-2-ylmethylamino)butan-2-ol
CID 68608574
(2R,3S)-3-amino-1-[[2-(2-hydroxyethyl)phenyl]methylamino]-4-phenylbutan-2-ol
CID 68890620

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-1-[(3-tert-butylphenyl)methylamino]-4-phenylbutan-2-ol?
The IUPAC name of (2R,3S)-3-amino-1-[(3-tert-butylphenyl)methylamino]-4-phenylbutan-2-ol (CID 59569831) is (2R,3S)-3-amino-1-[(3-tert-butylphenyl)methylamino]-4-phenylbutan-2-ol.
What is the SMILES notation for (2R,3S)-3-amino-1-[(3-tert-butylphenyl)methylamino]-4-phenylbutan-2-ol?
The canonical SMILES for (2R,3S)-3-amino-1-[(3-tert-butylphenyl)methylamino]-4-phenylbutan-2-ol is CC(C)(C)c1cccc(CNC[C@@H](O)[C@@H](N)Cc2ccccc2)c1.
What is the InChIKey of (2R,3S)-3-amino-1-[(3-tert-butylphenyl)methylamino]-4-phenylbutan-2-ol?
The InChIKey is LUYIBFONCYAYTR-VQTJNVASSA-N. The full InChI is InChI=1S/C21H30N2O/c1-21(2,3)18-11-7-10-17(12-18)14-23-15-20(24)19(22)13-16-8-5-4-6-9-16/h4-12,19-20,23-24H,13-15,22H2,1-3H3/t19-,20+/m0/s1.
What are the key properties of (2R,3S)-3-amino-1-[(3-tert-butylphenyl)methylamino]-4-phenylbutan-2-ol?
(2R,3S)-3-amino-1-[(3-tert-butylphenyl)methylamino]-4-phenylbutan-2-ol has a molecular weight of 326.48 g/mol, XLogP of 3.00, 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-tert-butylphenyl)methylamino]-4-phenylbutan-2-ol is sourced from PubChem (CID 59569831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).