(3R,4S)-1-amino-4-(dibenzylamino)-2,2-dimethylpentan-3-ol

C21H30N2O — CID 10687602

IUPAC(3R,4S)-1-amino-4-(dibenzylamino)-2,2-dimethylpentan-3-ol
SMILESC[C@@H]([C@H](O)C(C)(C)CN)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H30N2O/c1-17(20(24)21(2,3)16-22)23(14-18-10-6-4-7-11-18)15-19-12-8-5-9-13-19/h4-13,17,20,24H,14-16,22H2,1-3H3/t17-,20-/m0/s1
InChIKeySIIDUVJYNZSYHN-PXNSSMCTSA-N
MW326.48 g/mol
LogP3.42
Rot. Bonds8

About (3R,4S)-1-amino-4-(dibenzylamino)-2,2-dimethylpentan-3-ol

(3R,4S)-1-amino-4-(dibenzylamino)-2,2-dimethylpentan-3-ol (PubChem CID 10687602) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is (3R,4S)-1-amino-4-(dibenzylamino)-2,2-dimethylpentan-3-ol.

Molecular Properties

Compound Name(3R,4S)-1-amino-4-(dibenzylamino)-2,2-dimethylpentan-3-ol
PubChem CID10687602
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC Name(3R,4S)-1-amino-4-(dibenzylamino)-2,2-dimethylpentan-3-ol
SMILESC[C@@H]([C@H](O)C(C)(C)CN)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H30N2O/c1-17(20(24)21(2,3)16-22)23(14-18-10-6-4-7-11-18)15-19-12-8-5-9-13-19/h4-13,17,20,24H,14-16,22H2,1-3H3/t17-,20-/m0/s1
InChIKeySIIDUVJYNZSYHN-PXNSSMCTSA-N
XLogP3.42
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S)-3-(dibenzylamino)-2-hydroxybutanoic acid
CID 101125949
(2S)-3-(dibenzylamino)-2-hydroxybutanoic acid
CID 118253863
(1S,2S)-2-(dibenzylamino)-1-phenylpropan-1-ol
CID 11484349
N'-benzyl-3,3-dimethyl-N'-propan-2-ylhexane-1,6-diamine
CID 65295753
(1R,2S)-1-(dibenzylamino)-3-methyl-1-phenylbutane-2,3-diol
CID 50901274
(2S)-2-[benzyl(ethyl)amino]propan-1-ol
CID 14327251
3-[benzyl(propyl)amino]butan-2-ol
CID 131042967
(2S,3S)-1-(benzylamino)-3-(dibenzylamino)butan-2-ol
CID 11337812
tert-butyl (4S,5S)-5-(dibenzylamino)-4-hydroxyhexanoate
CID 10959952
tert-butyl (4S)-5-(dibenzylamino)-4-hydroxyhexanoate
CID 22868419
N,N-dibenzyl-1-phenylmethanamine;2-methylpropane-1,2-diamine
CID 174802109
chloromethylbenzene;1-(dibenzylamino)ethanol
CID 66601956

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-amino-4-(dibenzylamino)-2,2-dimethylpentan-3-ol?
The IUPAC name of (3R,4S)-1-amino-4-(dibenzylamino)-2,2-dimethylpentan-3-ol (CID 10687602) is (3R,4S)-1-amino-4-(dibenzylamino)-2,2-dimethylpentan-3-ol.
What is the SMILES notation for (3R,4S)-1-amino-4-(dibenzylamino)-2,2-dimethylpentan-3-ol?
The canonical SMILES for (3R,4S)-1-amino-4-(dibenzylamino)-2,2-dimethylpentan-3-ol is C[C@@H]([C@H](O)C(C)(C)CN)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (3R,4S)-1-amino-4-(dibenzylamino)-2,2-dimethylpentan-3-ol?
The InChIKey is SIIDUVJYNZSYHN-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H30N2O/c1-17(20(24)21(2,3)16-22)23(14-18-10-6-4-7-11-18)15-19-12-8-5-9-13-19/h4-13,17,20,24H,14-16,22H2,1-3H3/t17-,20-/m0/s1.
What are the key properties of (3R,4S)-1-amino-4-(dibenzylamino)-2,2-dimethylpentan-3-ol?
(3R,4S)-1-amino-4-(dibenzylamino)-2,2-dimethylpentan-3-ol has a molecular weight of 326.48 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-amino-4-(dibenzylamino)-2,2-dimethylpentan-3-ol is sourced from PubChem (CID 10687602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).