(1R,2S,3S)-1-N,1-N-dibenzyl-2-deuteriocyclohexane-1,3-diamine

C20H26N2 — CID 172601592

IUPAC(1R,2S,3S)-1-N,1-N-dibenzyl-2-deuteriocyclohexane-1,3-diamine
SMILES[2H][C@@H]1[C@H](N(Cc2ccccc2)Cc2ccccc2)CCC[C@@H]1N
InChIInChI=1S/C20H26N2/c21-19-12-7-13-20(14-19)22(15-17-8-3-1-4-9-17)16-18-10-5-2-6-11-18/h1-6,8-11,19-20H,7,12-16,21H2/t19-,20+/m0/s1/i14D/t14-,19-,20+
InChIKeyDVSVBDZRSQEKSY-VHXDKZAJSA-N
MW295.45 g/mol
LogP3.96
Rot. Bonds5

About (1R,2S,3S)-1-N,1-N-dibenzyl-2-deuteriocyclohexane-1,3-diamine

(1R,2S,3S)-1-N,1-N-dibenzyl-2-deuteriocyclohexane-1,3-diamine (PubChem CID 172601592) has the molecular formula C20H26N2 and a molecular weight of 295.45 g/mol. Its IUPAC name is (1R,2S,3S)-1-N,1-N-dibenzyl-2-deuteriocyclohexane-1,3-diamine.

Molecular Properties

Compound Name(1R,2S,3S)-1-N,1-N-dibenzyl-2-deuteriocyclohexane-1,3-diamine
PubChem CID172601592
Molecular FormulaC20H26N2
Molecular Weight295.45 g/mol
Exact Mass295.22
IUPAC Name(1R,2S,3S)-1-N,1-N-dibenzyl-2-deuteriocyclohexane-1,3-diamine
SMILES[2H][C@@H]1[C@H](N(Cc2ccccc2)Cc2ccccc2)CCC[C@@H]1N
InChIInChI=1S/C20H26N2/c21-19-12-7-13-20(14-19)22(15-17-8-3-1-4-9-17)16-18-10-5-2-6-11-18/h1-6,8-11,19-20H,7,12-16,21H2/t19-,20+/m0/s1/i14D/t14-,19-,20+
InChIKeyDVSVBDZRSQEKSY-VHXDKZAJSA-N
XLogP3.96
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N,N-dibenzylcyclobutanamine
CID 70822586
(1R)-N,N-dibenzyl-3-methylcyclohexan-1-amine
CID 150583379
N-[[4-(aminomethyl)phenyl]methyl]-N-benzylcyclopropanamine
CID 43575847
4-amino-1-[4-(dibenzylamino)-1-hydroxycyclohexyl]cyclohexan-1-ol
CID 175052692
3-[(dibenzylamino)methyl]cyclohexan-1-amine
CID 18447128
N-benzyl-N-(2-phenylethyl)cyclohexanamine
CID 35215800
4-N-benzyl-4-N-propylcyclohexane-1,4-diamine
CID 79112362
3-(dibenzylamino)cyclohexane-1-carboxylic acid
CID 71024282
1-benzyl-1-cyclohexylhydrazine;hydrochloride
CID 3028713
4-N-benzyl-4-N-(3-phenylpropyl)cyclohexane-1,4-diamine
CID 23882631
2-[[benzyl(cyclopropyl)amino]methyl]aniline
CID 43460969
[(3R)-3-(dibenzylamino)cyclopentyl]methanol
CID 141255961

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S)-1-N,1-N-dibenzyl-2-deuteriocyclohexane-1,3-diamine?
The IUPAC name of (1R,2S,3S)-1-N,1-N-dibenzyl-2-deuteriocyclohexane-1,3-diamine (CID 172601592) is (1R,2S,3S)-1-N,1-N-dibenzyl-2-deuteriocyclohexane-1,3-diamine.
What is the SMILES notation for (1R,2S,3S)-1-N,1-N-dibenzyl-2-deuteriocyclohexane-1,3-diamine?
The canonical SMILES for (1R,2S,3S)-1-N,1-N-dibenzyl-2-deuteriocyclohexane-1,3-diamine is [2H][C@@H]1[C@H](N(Cc2ccccc2)Cc2ccccc2)CCC[C@@H]1N.
What is the InChIKey of (1R,2S,3S)-1-N,1-N-dibenzyl-2-deuteriocyclohexane-1,3-diamine?
The InChIKey is DVSVBDZRSQEKSY-VHXDKZAJSA-N. The full InChI is InChI=1S/C20H26N2/c21-19-12-7-13-20(14-19)22(15-17-8-3-1-4-9-17)16-18-10-5-2-6-11-18/h1-6,8-11,19-20H,7,12-16,21H2/t19-,20+/m0/s1/i14D/t14-,19-,20+.
What are the key properties of (1R,2S,3S)-1-N,1-N-dibenzyl-2-deuteriocyclohexane-1,3-diamine?
(1R,2S,3S)-1-N,1-N-dibenzyl-2-deuteriocyclohexane-1,3-diamine has a molecular weight of 295.45 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S)-1-N,1-N-dibenzyl-2-deuteriocyclohexane-1,3-diamine is sourced from PubChem (CID 172601592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).