(2S)-3-amino-1-[(4-methylphenyl)methylamino]-4-phenylbutan-2-ol

C18H24N2O — CID 142662276

IUPAC(2S)-3-amino-1-[(4-methylphenyl)methylamino]-4-phenylbutan-2-ol
SMILESCc1ccc(CNC[C@H](O)C(N)Cc2ccccc2)cc1
InChIInChI=1S/C18H24N2O/c1-14-7-9-16(10-8-14)12-20-13-18(21)17(19)11-15-5-3-2-4-6-15/h2-10,17-18,20-21H,11-13,19H2,1H3/t17?,18-/m0/s1
InChIKeyPTNNRSVBHVKORO-ZVAWYAOSSA-N
MW284.40 g/mol
LogP2.02
Rot. Bonds7

About (2S)-3-amino-1-[(4-methylphenyl)methylamino]-4-phenylbutan-2-ol

(2S)-3-amino-1-[(4-methylphenyl)methylamino]-4-phenylbutan-2-ol (PubChem CID 142662276) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is (2S)-3-amino-1-[(4-methylphenyl)methylamino]-4-phenylbutan-2-ol.

Molecular Properties

Compound Name(2S)-3-amino-1-[(4-methylphenyl)methylamino]-4-phenylbutan-2-ol
PubChem CID142662276
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name(2S)-3-amino-1-[(4-methylphenyl)methylamino]-4-phenylbutan-2-ol
SMILESCc1ccc(CNC[C@H](O)C(N)Cc2ccccc2)cc1
InChIInChI=1S/C18H24N2O/c1-14-7-9-16(10-8-14)12-20-13-18(21)17(19)11-15-5-3-2-4-6-15/h2-10,17-18,20-21H,11-13,19H2,1H3/t17?,18-/m0/s1
InChIKeyPTNNRSVBHVKORO-ZVAWYAOSSA-N
XLogP2.02
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.02
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-[(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-[(3,4-dimethylphenyl)methylamino]-4-phenylbutan-2-ol
CID 68608839
(2R,3S)-3-amino-1-[(3-tert-butylphenyl)methylamino]-4-phenylbutan-2-ol
CID 59569831
(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
(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-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-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-4-phenylbutan-2-ol
CID 69361428

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-1-[(4-methylphenyl)methylamino]-4-phenylbutan-2-ol?
The IUPAC name of (2S)-3-amino-1-[(4-methylphenyl)methylamino]-4-phenylbutan-2-ol (CID 142662276) is (2S)-3-amino-1-[(4-methylphenyl)methylamino]-4-phenylbutan-2-ol.
What is the SMILES notation for (2S)-3-amino-1-[(4-methylphenyl)methylamino]-4-phenylbutan-2-ol?
The canonical SMILES for (2S)-3-amino-1-[(4-methylphenyl)methylamino]-4-phenylbutan-2-ol is Cc1ccc(CNC[C@H](O)C(N)Cc2ccccc2)cc1.
What is the InChIKey of (2S)-3-amino-1-[(4-methylphenyl)methylamino]-4-phenylbutan-2-ol?
The InChIKey is PTNNRSVBHVKORO-ZVAWYAOSSA-N. The full InChI is InChI=1S/C18H24N2O/c1-14-7-9-16(10-8-14)12-20-13-18(21)17(19)11-15-5-3-2-4-6-15/h2-10,17-18,20-21H,11-13,19H2,1H3/t17?,18-/m0/s1.
What are the key properties of (2S)-3-amino-1-[(4-methylphenyl)methylamino]-4-phenylbutan-2-ol?
(2S)-3-amino-1-[(4-methylphenyl)methylamino]-4-phenylbutan-2-ol has a molecular weight of 284.40 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-1-[(4-methylphenyl)methylamino]-4-phenylbutan-2-ol is sourced from PubChem (CID 142662276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).