trans-(1S,2S)-1-N,2-N-dimethyl-2-N-prop-2-enylcyclohexane-1,2-diamine

C11H22N2 — CID 70591427

IUPACtrans-(1S,2S)-1-N,2-N-dimethyl-2-N-prop-2-enylcyclohexane-1,2-diamine
SMILESC=CCN(C)[C@H]1CCCC[C@@H]1NC
InChIInChI=1S/C11H22N2/c1-4-9-13(3)11-8-6-5-7-10(11)12-2/h4,10-12H,1,5-9H2,2-3H3/t10-,11-/m0/s1
InChIKeyMIMIUTJGEKNPLP-QWRGUYRKSA-N
MW182.31 g/mol
LogP1.63
Rot. Bonds4

About trans-(1S,2S)-1-N,2-N-dimethyl-2-N-prop-2-enylcyclohexane-1,2-diamine

trans-(1S,2S)-1-N,2-N-dimethyl-2-N-prop-2-enylcyclohexane-1,2-diamine (PubChem CID 70591427) has the molecular formula C11H22N2 and a molecular weight of 182.31 g/mol. Its IUPAC name is trans-(1S,2S)-1-N,2-N-dimethyl-2-N-prop-2-enylcyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1S,2S)-1-N,2-N-dimethyl-2-N-prop-2-enylcyclohexane-1,2-diamine
PubChem CID70591427
Molecular FormulaC11H22N2
Molecular Weight182.31 g/mol
Exact Mass182.18
IUPAC Nametrans-(1S,2S)-1-N,2-N-dimethyl-2-N-prop-2-enylcyclohexane-1,2-diamine
SMILESC=CCN(C)[C@H]1CCCC[C@@H]1NC
InChIInChI=1S/C11H22N2/c1-4-9-13(3)11-8-6-5-7-10(11)12-2/h4,10-12H,1,5-9H2,2-3H3/t10-,11-/m0/s1
InChIKeyMIMIUTJGEKNPLP-QWRGUYRKSA-N
XLogP1.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-1-N,2-N-dimethyl-2-N-prop-2-enylcyclohexane-1,2-diamine?
The IUPAC name of trans-(1S,2S)-1-N,2-N-dimethyl-2-N-prop-2-enylcyclohexane-1,2-diamine (CID 70591427) is trans-(1S,2S)-1-N,2-N-dimethyl-2-N-prop-2-enylcyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1S,2S)-1-N,2-N-dimethyl-2-N-prop-2-enylcyclohexane-1,2-diamine?
The canonical SMILES for trans-(1S,2S)-1-N,2-N-dimethyl-2-N-prop-2-enylcyclohexane-1,2-diamine is C=CCN(C)[C@H]1CCCC[C@@H]1NC.
What is the InChIKey of trans-(1S,2S)-1-N,2-N-dimethyl-2-N-prop-2-enylcyclohexane-1,2-diamine?
The InChIKey is MIMIUTJGEKNPLP-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H22N2/c1-4-9-13(3)11-8-6-5-7-10(11)12-2/h4,10-12H,1,5-9H2,2-3H3/t10-,11-/m0/s1.
What are the key properties of trans-(1S,2S)-1-N,2-N-dimethyl-2-N-prop-2-enylcyclohexane-1,2-diamine?
trans-(1S,2S)-1-N,2-N-dimethyl-2-N-prop-2-enylcyclohexane-1,2-diamine has a molecular weight of 182.31 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-1-N,2-N-dimethyl-2-N-prop-2-enylcyclohexane-1,2-diamine is sourced from PubChem (CID 70591427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).