(1R,2S)-1-(dibenzylamino)-3-methyl-1-phenylbutane-2,3-diol

C25H29NO2 — CID 50901274

IUPAC(1R,2S)-1-(dibenzylamino)-3-methyl-1-phenylbutane-2,3-diol
SMILESCC(C)(O)[C@@H](O)[C@@H](c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H29NO2/c1-25(2,28)24(27)23(22-16-10-5-11-17-22)26(18-20-12-6-3-7-13-20)19-21-14-8-4-9-15-21/h3-17,23-24,27-28H,18-19H2,1-2H3/t23-,24+/m1/s1
InChIKeyKVJDMMTUBRHBHM-RPWUZVMVSA-N
MW375.51 g/mol
LogP4.56
Rot. Bonds8

About (1R,2S)-1-(dibenzylamino)-3-methyl-1-phenylbutane-2,3-diol

(1R,2S)-1-(dibenzylamino)-3-methyl-1-phenylbutane-2,3-diol (PubChem CID 50901274) has the molecular formula C25H29NO2 and a molecular weight of 375.51 g/mol. Its IUPAC name is (1R,2S)-1-(dibenzylamino)-3-methyl-1-phenylbutane-2,3-diol.

Molecular Properties

Compound Name(1R,2S)-1-(dibenzylamino)-3-methyl-1-phenylbutane-2,3-diol
PubChem CID50901274
Molecular FormulaC25H29NO2
Molecular Weight375.51 g/mol
Exact Mass375.22
IUPAC Name(1R,2S)-1-(dibenzylamino)-3-methyl-1-phenylbutane-2,3-diol
SMILESCC(C)(O)[C@@H](O)[C@@H](c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H29NO2/c1-25(2,28)24(27)23(22-16-10-5-11-17-22)26(18-20-12-6-3-7-13-20)19-21-14-8-4-9-15-21/h3-17,23-24,27-28H,18-19H2,1-2H3/t23-,24+/m1/s1
InChIKeyKVJDMMTUBRHBHM-RPWUZVMVSA-N
XLogP4.56
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 164681740
2-[[benzyl-[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]methyl]-4,6-ditert-butylphenol
CID 27600404
(3R,4S)-1-amino-4-(dibenzylamino)-2,2-dimethylpentan-3-ol
CID 10687602
2-[(2-amino-1-phenylpropyl)-benzylamino]ethanol
CID 62116164
3-[benzyl(methyl)amino]-2-methylbutan-2-ol
CID 130666424
3-[benzyl-(2-methyl-1-phenylpropyl)amino]propan-1-ol
CID 14596217
(3S,4R,5S)-3-(dibenzylamino)-6,6-dimethylheptane-1,4,5-triol
CID 100917202
N-benzyl-N-[(1R)-1-phenylethyl]hydroxylamine
CID 15778138
methyl (2S)-2-[(R)-(dibenzylamino)-phenylmethyl]pent-4-enoate
CID 139191551
1-[benzyl(hydroxy)amino]-4-methyl-1-phenylpentan-2-ol
CID 101185261
(2S)-2-[benzyl(ethyl)amino]propan-1-ol
CID 14327251

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(dibenzylamino)-3-methyl-1-phenylbutane-2,3-diol?
The IUPAC name of (1R,2S)-1-(dibenzylamino)-3-methyl-1-phenylbutane-2,3-diol (CID 50901274) is (1R,2S)-1-(dibenzylamino)-3-methyl-1-phenylbutane-2,3-diol.
What is the SMILES notation for (1R,2S)-1-(dibenzylamino)-3-methyl-1-phenylbutane-2,3-diol?
The canonical SMILES for (1R,2S)-1-(dibenzylamino)-3-methyl-1-phenylbutane-2,3-diol is CC(C)(O)[C@@H](O)[C@@H](c1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (1R,2S)-1-(dibenzylamino)-3-methyl-1-phenylbutane-2,3-diol?
The InChIKey is KVJDMMTUBRHBHM-RPWUZVMVSA-N. The full InChI is InChI=1S/C25H29NO2/c1-25(2,28)24(27)23(22-16-10-5-11-17-22)26(18-20-12-6-3-7-13-20)19-21-14-8-4-9-15-21/h3-17,23-24,27-28H,18-19H2,1-2H3/t23-,24+/m1/s1.
What are the key properties of (1R,2S)-1-(dibenzylamino)-3-methyl-1-phenylbutane-2,3-diol?
(1R,2S)-1-(dibenzylamino)-3-methyl-1-phenylbutane-2,3-diol has a molecular weight of 375.51 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(dibenzylamino)-3-methyl-1-phenylbutane-2,3-diol is sourced from PubChem (CID 50901274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).