trans-(1R,2R)-1-N-benzyl-2-N,2-N-diethylcyclohexane-1,2-diamine

C17H28N2 — CID 101206907

IUPACtrans-(1R,2R)-1-N-benzyl-2-N,2-N-diethylcyclohexane-1,2-diamine
SMILESCCN(CC)[C@@H]1CCCC[C@H]1NCc1ccccc1
InChIInChI=1S/C17H28N2/c1-3-19(4-2)17-13-9-8-12-16(17)18-14-15-10-6-5-7-11-15/h5-7,10-11,16-18H,3-4,8-9,12-14H2,1-2H3/t16-,17-/m1/s1
InChIKeySZBLEPARPNPVKZ-IAGOWNOFSA-N
MW260.43 g/mol
LogP3.43
Rot. Bonds6

About trans-(1R,2R)-1-N-benzyl-2-N,2-N-diethylcyclohexane-1,2-diamine

trans-(1R,2R)-1-N-benzyl-2-N,2-N-diethylcyclohexane-1,2-diamine (PubChem CID 101206907) has the molecular formula C17H28N2 and a molecular weight of 260.43 g/mol. Its IUPAC name is trans-(1R,2R)-1-N-benzyl-2-N,2-N-diethylcyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1R,2R)-1-N-benzyl-2-N,2-N-diethylcyclohexane-1,2-diamine
PubChem CID101206907
Molecular FormulaC17H28N2
Molecular Weight260.43 g/mol
Exact Mass260.23
IUPAC Nametrans-(1R,2R)-1-N-benzyl-2-N,2-N-diethylcyclohexane-1,2-diamine
SMILESCCN(CC)[C@@H]1CCCC[C@H]1NCc1ccccc1
InChIInChI=1S/C17H28N2/c1-3-19(4-2)17-13-9-8-12-16(17)18-14-15-10-6-5-7-11-15/h5-7,10-11,16-18H,3-4,8-9,12-14H2,1-2H3/t16-,17-/m1/s1
InChIKeySZBLEPARPNPVKZ-IAGOWNOFSA-N
XLogP3.43
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-N-benzyl-2-N,2-N-diethylcyclohexane-1,2-diamine?
The IUPAC name of trans-(1R,2R)-1-N-benzyl-2-N,2-N-diethylcyclohexane-1,2-diamine (CID 101206907) is trans-(1R,2R)-1-N-benzyl-2-N,2-N-diethylcyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1R,2R)-1-N-benzyl-2-N,2-N-diethylcyclohexane-1,2-diamine?
The canonical SMILES for trans-(1R,2R)-1-N-benzyl-2-N,2-N-diethylcyclohexane-1,2-diamine is CCN(CC)[C@@H]1CCCC[C@H]1NCc1ccccc1.
What is the InChIKey of trans-(1R,2R)-1-N-benzyl-2-N,2-N-diethylcyclohexane-1,2-diamine?
The InChIKey is SZBLEPARPNPVKZ-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H28N2/c1-3-19(4-2)17-13-9-8-12-16(17)18-14-15-10-6-5-7-11-15/h5-7,10-11,16-18H,3-4,8-9,12-14H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of trans-(1R,2R)-1-N-benzyl-2-N,2-N-diethylcyclohexane-1,2-diamine?
trans-(1R,2R)-1-N-benzyl-2-N,2-N-diethylcyclohexane-1,2-diamine has a molecular weight of 260.43 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-N-benzyl-2-N,2-N-diethylcyclohexane-1,2-diamine is sourced from PubChem (CID 101206907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).