(2R,3S)-1-chloro-3-(dibenzylamino)-4-phenylbutan-2-ol;hydrochloride

C24H27Cl2NO — CID 69339752

IUPAC(2R,3S)-1-chloro-3-(dibenzylamino)-4-phenylbutan-2-ol;hydrochloride
SMILESCl.O[C@@H](CCl)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H26ClNO.ClH/c25-17-24(27)23(16-20-10-4-1-5-11-20)26(18-21-12-6-2-7-13-21)19-22-14-8-3-9-15-22;/h1-15,23-24,27H,16-19H2;1H/t23-,24-;/m0./s1
InChIKeyPBXKTHHPQVWWSI-UKOKCHKQSA-N
MW416.39 g/mol
LogP5.32
Rot. Bonds9

About (2R,3S)-1-chloro-3-(dibenzylamino)-4-phenylbutan-2-ol;hydrochloride

(2R,3S)-1-chloro-3-(dibenzylamino)-4-phenylbutan-2-ol;hydrochloride (PubChem CID 69339752) has the molecular formula C24H27Cl2NO and a molecular weight of 416.39 g/mol. Its IUPAC name is (2R,3S)-1-chloro-3-(dibenzylamino)-4-phenylbutan-2-ol;hydrochloride.

Molecular Properties

Compound Name(2R,3S)-1-chloro-3-(dibenzylamino)-4-phenylbutan-2-ol;hydrochloride
PubChem CID69339752
Molecular FormulaC24H27Cl2NO
Molecular Weight416.39 g/mol
Exact Mass415.15
IUPAC Name(2R,3S)-1-chloro-3-(dibenzylamino)-4-phenylbutan-2-ol;hydrochloride
SMILESCl.O[C@@H](CCl)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H26ClNO.ClH/c25-17-24(27)23(16-20-10-4-1-5-11-20)26(18-21-12-6-2-7-13-21)19-22-14-8-3-9-15-22;/h1-15,23-24,27H,16-19H2;1H/t23-,24-;/m0./s1
InChIKeyPBXKTHHPQVWWSI-UKOKCHKQSA-N
XLogP5.32
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.39
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-3-(dibenzylamino)-4-phenylbutane-1,2-diol
CID 11142964
(2R,3R)-2-(dibenzylamino)-1-phenylpentan-3-ol
CID 58894379
(5S)-5-amino-2-(dibenzylamino)-1,6-diphenylhexan-3-ol
CID 70292967
[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] acetate
CID 53395265
(2R,3S)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-phenylbutan-2-ol
CID 11190239
ethyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate
CID 14463509
(2R,3S)-3-(dibenzylamino)-1-pentylsulfanyl-4-phenylbutan-2-ol
CID 102512935
(2R,3R)-3-amino-1-chloro-4-phenylbutan-2-ol
CID 89399982
(3S,4S)-3-(dibenzylamino)-4-hydroxyhexanoic acid
CID 11759226
[(2R,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] pent-2-enoate
CID 57354978
(3R)-3-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]oxolan-2-one
CID 11384471
(2S,3S,4R)-2-(dibenzylamino)-4-diphenylphosphoryl-1-phenylpentan-3-ol
CID 15315873

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-chloro-3-(dibenzylamino)-4-phenylbutan-2-ol;hydrochloride?
The IUPAC name of (2R,3S)-1-chloro-3-(dibenzylamino)-4-phenylbutan-2-ol;hydrochloride (CID 69339752) is (2R,3S)-1-chloro-3-(dibenzylamino)-4-phenylbutan-2-ol;hydrochloride.
What is the SMILES notation for (2R,3S)-1-chloro-3-(dibenzylamino)-4-phenylbutan-2-ol;hydrochloride?
The canonical SMILES for (2R,3S)-1-chloro-3-(dibenzylamino)-4-phenylbutan-2-ol;hydrochloride is Cl.O[C@@H](CCl)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2R,3S)-1-chloro-3-(dibenzylamino)-4-phenylbutan-2-ol;hydrochloride?
The InChIKey is PBXKTHHPQVWWSI-UKOKCHKQSA-N. The full InChI is InChI=1S/C24H26ClNO.ClH/c25-17-24(27)23(16-20-10-4-1-5-11-20)26(18-21-12-6-2-7-13-21)19-22-14-8-3-9-15-22;/h1-15,23-24,27H,16-19H2;1H/t23-,24-;/m0./s1.
What are the key properties of (2R,3S)-1-chloro-3-(dibenzylamino)-4-phenylbutan-2-ol;hydrochloride?
(2R,3S)-1-chloro-3-(dibenzylamino)-4-phenylbutan-2-ol;hydrochloride has a molecular weight of 416.39 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-chloro-3-(dibenzylamino)-4-phenylbutan-2-ol;hydrochloride is sourced from PubChem (CID 69339752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).