(2R,3S)-2-(dibenzylamino)-3-hydroxyheptanenitrile

C21H26N2O — CID 10860250

IUPAC(2R,3S)-2-(dibenzylamino)-3-hydroxyheptanenitrile
SMILESCCCC[C@H](O)[C@@H](C#N)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H26N2O/c1-2-3-14-21(24)20(15-22)23(16-18-10-6-4-7-11-18)17-19-12-8-5-9-13-19/h4-13,20-21,24H,2-3,14,16-17H2,1H3/t20-,21+/m1/s1
InChIKeyKTDYZAOTMBXCRF-RTWAWAEBSA-N
MW322.45 g/mol
LogP4.13
Rot. Bonds9

About (2R,3S)-2-(dibenzylamino)-3-hydroxyheptanenitrile

(2R,3S)-2-(dibenzylamino)-3-hydroxyheptanenitrile (PubChem CID 10860250) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is (2R,3S)-2-(dibenzylamino)-3-hydroxyheptanenitrile.

Molecular Properties

Compound Name(2R,3S)-2-(dibenzylamino)-3-hydroxyheptanenitrile
PubChem CID10860250
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name(2R,3S)-2-(dibenzylamino)-3-hydroxyheptanenitrile
SMILESCCCC[C@H](O)[C@@H](C#N)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H26N2O/c1-2-3-14-21(24)20(15-22)23(16-18-10-6-4-7-11-18)17-19-12-8-5-9-13-19/h4-13,20-21,24H,2-3,14,16-17H2,1H3/t20-,21+/m1/s1
InChIKeyKTDYZAOTMBXCRF-RTWAWAEBSA-N
XLogP4.13
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,5R)-4-(dibenzylamino)icosan-5-ol
CID 58743391
(2R,3R)-2-(dibenzylamino)-3-hydroxy-3-(2,4,6-trimethylphenyl)propanenitrile
CID 11783949
(2R,3S)-3-cyclohexyl-2-(dibenzylamino)-3-hydroxypropanenitrile
CID 10871767
(2S,3S,5R)-2-(dibenzylamino)octadecane-3,5-diol
CID 102452304
2-[benzyl-[(2S)-1-hydroxypentan-2-yl]amino]acetonitrile
CID 11550414
(3S)-N,N-dibenzyl-1-trimethylsilylhept-1-yn-3-amine
CID 11473957
(2S,3S)-2-N,2-N,3-N-tribenzylheptane-2,3-diamine
CID 14791984
2-[benzyl(2-hydroxyethyl)amino]butanenitrile
CID 62115822
(2S)-2-amino-N-benzyl-N-(cyanomethyl)hexanamide
CID 93469866
(2R,3R)-2-(dibenzylamino)-1-phenylpentan-3-ol
CID 58894379
2-methyl-1-phenyltetradecan-3-ol;hydrate
CID 173347610
2-[benzyl-[(2R)-1-hydroxypropan-2-yl]amino]acetonitrile
CID 71988819

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(dibenzylamino)-3-hydroxyheptanenitrile?
The IUPAC name of (2R,3S)-2-(dibenzylamino)-3-hydroxyheptanenitrile (CID 10860250) is (2R,3S)-2-(dibenzylamino)-3-hydroxyheptanenitrile.
What is the SMILES notation for (2R,3S)-2-(dibenzylamino)-3-hydroxyheptanenitrile?
The canonical SMILES for (2R,3S)-2-(dibenzylamino)-3-hydroxyheptanenitrile is CCCC[C@H](O)[C@@H](C#N)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2R,3S)-2-(dibenzylamino)-3-hydroxyheptanenitrile?
The InChIKey is KTDYZAOTMBXCRF-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H26N2O/c1-2-3-14-21(24)20(15-22)23(16-18-10-6-4-7-11-18)17-19-12-8-5-9-13-19/h4-13,20-21,24H,2-3,14,16-17H2,1H3/t20-,21+/m1/s1.
What are the key properties of (2R,3S)-2-(dibenzylamino)-3-hydroxyheptanenitrile?
(2R,3S)-2-(dibenzylamino)-3-hydroxyheptanenitrile has a molecular weight of 322.45 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(dibenzylamino)-3-hydroxyheptanenitrile is sourced from PubChem (CID 10860250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).