(2S,3R)-2-amino-5-[(4-ethylphenyl)methylamino]-1-phenylpentan-3-ol

C20H28N2O — CID 68887734

IUPAC(2S,3R)-2-amino-5-[(4-ethylphenyl)methylamino]-1-phenylpentan-3-ol
SMILESCCc1ccc(CNCC[C@@H](O)[C@@H](N)Cc2ccccc2)cc1
InChIInChI=1S/C20H28N2O/c1-2-16-8-10-18(11-9-16)15-22-13-12-20(23)19(21)14-17-6-4-3-5-7-17/h3-11,19-20,22-23H,2,12-15,21H2,1H3/t19-,20+/m0/s1
InChIKeyUTFXURZISFVPEA-VQTJNVASSA-N
MW312.46 g/mol
LogP2.66
Rot. Bonds9

About (2S,3R)-2-amino-5-[(4-ethylphenyl)methylamino]-1-phenylpentan-3-ol

(2S,3R)-2-amino-5-[(4-ethylphenyl)methylamino]-1-phenylpentan-3-ol (PubChem CID 68887734) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is (2S,3R)-2-amino-5-[(4-ethylphenyl)methylamino]-1-phenylpentan-3-ol.

Molecular Properties

Compound Name(2S,3R)-2-amino-5-[(4-ethylphenyl)methylamino]-1-phenylpentan-3-ol
PubChem CID68887734
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name(2S,3R)-2-amino-5-[(4-ethylphenyl)methylamino]-1-phenylpentan-3-ol
SMILESCCc1ccc(CNCC[C@@H](O)[C@@H](N)Cc2ccccc2)cc1
InChIInChI=1S/C20H28N2O/c1-2-16-8-10-18(11-9-16)15-22-13-12-20(23)19(21)14-17-6-4-3-5-7-17/h3-11,19-20,22-23H,2,12-15,21H2,1H3/t19-,20+/m0/s1
InChIKeyUTFXURZISFVPEA-VQTJNVASSA-N
XLogP2.66
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-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
(2S,3S)-5-(benzylamino)pentane-1,2,3-triol
CID 22804690
(2R,3S)-3-amino-1-[(3-tert-butylphenyl)methylamino]-4-phenylbutan-2-ol
CID 59569831
N-[(4-ethylphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 17289928
(2R,3S)-3-amino-4-phenyl-1-(2-phenylethylamino)butan-2-ol
CID 68607283
(2S,3R)-2-amino-1-phenyloctadecan-3-ol
CID 118735812
(2R,3S)-3-amino-1-(butylamino)-4-phenylbutan-2-ol
CID 57428241
1-N,5-N-dibenzyl-3-[(benzylamino)methyl]pentane-1,2,5-triamine
CID 122628315

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-5-[(4-ethylphenyl)methylamino]-1-phenylpentan-3-ol?
The IUPAC name of (2S,3R)-2-amino-5-[(4-ethylphenyl)methylamino]-1-phenylpentan-3-ol (CID 68887734) is (2S,3R)-2-amino-5-[(4-ethylphenyl)methylamino]-1-phenylpentan-3-ol.
What is the SMILES notation for (2S,3R)-2-amino-5-[(4-ethylphenyl)methylamino]-1-phenylpentan-3-ol?
The canonical SMILES for (2S,3R)-2-amino-5-[(4-ethylphenyl)methylamino]-1-phenylpentan-3-ol is CCc1ccc(CNCC[C@@H](O)[C@@H](N)Cc2ccccc2)cc1.
What is the InChIKey of (2S,3R)-2-amino-5-[(4-ethylphenyl)methylamino]-1-phenylpentan-3-ol?
The InChIKey is UTFXURZISFVPEA-VQTJNVASSA-N. The full InChI is InChI=1S/C20H28N2O/c1-2-16-8-10-18(11-9-16)15-22-13-12-20(23)19(21)14-17-6-4-3-5-7-17/h3-11,19-20,22-23H,2,12-15,21H2,1H3/t19-,20+/m0/s1.
What are the key properties of (2S,3R)-2-amino-5-[(4-ethylphenyl)methylamino]-1-phenylpentan-3-ol?
(2S,3R)-2-amino-5-[(4-ethylphenyl)methylamino]-1-phenylpentan-3-ol has a molecular weight of 312.46 g/mol, XLogP of 2.66, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-5-[(4-ethylphenyl)methylamino]-1-phenylpentan-3-ol is sourced from PubChem (CID 68887734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).