(2R,4R,5S)-5-(dibenzylamino)-6-methylheptane-2,4-diol

C22H31NO2 — CID 101401413

IUPAC(2R,4R,5S)-5-(dibenzylamino)-6-methylheptane-2,4-diol
SMILESCC(C)[C@@H]([C@H](O)C[C@@H](C)O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H31NO2/c1-17(2)22(21(25)14-18(3)24)23(15-19-10-6-4-7-11-19)16-20-12-8-5-9-13-20/h4-13,17-18,21-22,24-25H,14-16H2,1-3H3/t18-,21-,22+/m1/s1
InChIKeyWHNPBVJZYSITFP-QIJUGHKUSA-N
MW341.50 g/mol
LogP3.85
Rot. Bonds9

About (2R,4R,5S)-5-(dibenzylamino)-6-methylheptane-2,4-diol

(2R,4R,5S)-5-(dibenzylamino)-6-methylheptane-2,4-diol (PubChem CID 101401413) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is (2R,4R,5S)-5-(dibenzylamino)-6-methylheptane-2,4-diol.

Molecular Properties

Compound Name(2R,4R,5S)-5-(dibenzylamino)-6-methylheptane-2,4-diol
PubChem CID101401413
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Name(2R,4R,5S)-5-(dibenzylamino)-6-methylheptane-2,4-diol
SMILESCC(C)[C@@H]([C@H](O)C[C@@H](C)O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H31NO2/c1-17(2)22(21(25)14-18(3)24)23(15-19-10-6-4-7-11-19)16-20-12-8-5-9-13-20/h4-13,17-18,21-22,24-25H,14-16H2,1-3H3/t18-,21-,22+/m1/s1
InChIKeyWHNPBVJZYSITFP-QIJUGHKUSA-N
XLogP3.85
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R,4R,5S)-5-(dibenzylamino)-6-methylheptane-2,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S)-1-(cyclopropylamino)-3-(dibenzylamino)-4-methylpentan-2-ol
CID 59051627
tert-butyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-methylhexanoate
CID 10596976
(2S,3S)-3-N,3-N,2-tribenzyl-4-methylpentane-1,3-diamine
CID 10992685
(2R,3R)-2-(dibenzylamino)-1-phenylpentan-3-ol
CID 58894379
(2R,3S)-3-(dibenzylamino)-2-hydroxybutanoic acid
CID 101125949
(2S)-3-(dibenzylamino)-2-hydroxybutanoic acid
CID 118253863
(2S)-2-[benzyl(ethyl)amino]propan-1-ol
CID 14327251
chloromethylbenzene;1-(dibenzylamino)ethanol
CID 66601956
(1S,2S)-2-(dibenzylamino)-1-phenylpropan-1-ol
CID 11484349
(4S)-4-(dibenzylamino)-5-methylhexan-3-one
CID 14934525
N,N-dibenzyl-1-fluoropropan-2-amine
CID 70794652
1-(N-benzylanilino)ethanol
CID 19010703

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S)-5-(dibenzylamino)-6-methylheptane-2,4-diol?
The IUPAC name of (2R,4R,5S)-5-(dibenzylamino)-6-methylheptane-2,4-diol (CID 101401413) is (2R,4R,5S)-5-(dibenzylamino)-6-methylheptane-2,4-diol.
What is the SMILES notation for (2R,4R,5S)-5-(dibenzylamino)-6-methylheptane-2,4-diol?
The canonical SMILES for (2R,4R,5S)-5-(dibenzylamino)-6-methylheptane-2,4-diol is CC(C)[C@@H]([C@H](O)C[C@@H](C)O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2R,4R,5S)-5-(dibenzylamino)-6-methylheptane-2,4-diol?
The InChIKey is WHNPBVJZYSITFP-QIJUGHKUSA-N. The full InChI is InChI=1S/C22H31NO2/c1-17(2)22(21(25)14-18(3)24)23(15-19-10-6-4-7-11-19)16-20-12-8-5-9-13-20/h4-13,17-18,21-22,24-25H,14-16H2,1-3H3/t18-,21-,22+/m1/s1.
What are the key properties of (2R,4R,5S)-5-(dibenzylamino)-6-methylheptane-2,4-diol?
(2R,4R,5S)-5-(dibenzylamino)-6-methylheptane-2,4-diol has a molecular weight of 341.50 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S)-5-(dibenzylamino)-6-methylheptane-2,4-diol is sourced from PubChem (CID 101401413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).