N-[[(1S,6S)-6-(diethylaminomethyl)-3,4-dimethylcyclohex-3-en-1-yl]methyl]-N-ethylethanamine

C18H36N2 — CID 22868015

IUPACN-[[(1S,6S)-6-(diethylaminomethyl)-3,4-dimethylcyclohex-3-en-1-yl]methyl]-N-ethylethanamine
SMILESCCN(CC)C[C@H]1CC(C)=C(C)C[C@@H]1CN(CC)CC
InChIInChI=1S/C18H36N2/c1-7-19(8-2)13-17-11-15(5)16(6)12-18(17)14-20(9-3)10-4/h17-18H,7-14H2,1-6H3/t17-,18-/m1/s1
InChIKeyASYNOENKWMIMSJ-QZTJIDSGSA-N
MW280.50 g/mol
LogP4.03
Rot. Bonds8

About N-[[(1S,6S)-6-(diethylaminomethyl)-3,4-dimethylcyclohex-3-en-1-yl]methyl]-N-ethylethanamine

N-[[(1S,6S)-6-(diethylaminomethyl)-3,4-dimethylcyclohex-3-en-1-yl]methyl]-N-ethylethanamine (PubChem CID 22868015) has the molecular formula C18H36N2 and a molecular weight of 280.50 g/mol. Its IUPAC name is N-[[(1S,6S)-6-(diethylaminomethyl)-3,4-dimethylcyclohex-3-en-1-yl]methyl]-N-ethylethanamine.

Molecular Properties

Compound NameN-[[(1S,6S)-6-(diethylaminomethyl)-3,4-dimethylcyclohex-3-en-1-yl]methyl]-N-ethylethanamine
PubChem CID22868015
Molecular FormulaC18H36N2
Molecular Weight280.50 g/mol
Exact Mass280.29
IUPAC NameN-[[(1S,6S)-6-(diethylaminomethyl)-3,4-dimethylcyclohex-3-en-1-yl]methyl]-N-ethylethanamine
SMILESCCN(CC)C[C@H]1CC(C)=C(C)C[C@@H]1CN(CC)CC
InChIInChI=1S/C18H36N2/c1-7-19(8-2)13-17-11-15(5)16(6)12-18(17)14-20(9-3)10-4/h17-18H,7-14H2,1-6H3/t17-,18-/m1/s1
InChIKeyASYNOENKWMIMSJ-QZTJIDSGSA-N
XLogP4.03
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.50
LogP ≤ 54.03
H-Bond Donors ≤ 50
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 N-[[(1S,6S)-6-(diethylaminomethyl)-3,4-dimethylcyclohex-3-en-1-yl]methyl]-N-ethylethanamine?
The IUPAC name of N-[[(1S,6S)-6-(diethylaminomethyl)-3,4-dimethylcyclohex-3-en-1-yl]methyl]-N-ethylethanamine (CID 22868015) is N-[[(1S,6S)-6-(diethylaminomethyl)-3,4-dimethylcyclohex-3-en-1-yl]methyl]-N-ethylethanamine.
What is the SMILES notation for N-[[(1S,6S)-6-(diethylaminomethyl)-3,4-dimethylcyclohex-3-en-1-yl]methyl]-N-ethylethanamine?
The canonical SMILES for N-[[(1S,6S)-6-(diethylaminomethyl)-3,4-dimethylcyclohex-3-en-1-yl]methyl]-N-ethylethanamine is CCN(CC)C[C@H]1CC(C)=C(C)C[C@@H]1CN(CC)CC.
What is the InChIKey of N-[[(1S,6S)-6-(diethylaminomethyl)-3,4-dimethylcyclohex-3-en-1-yl]methyl]-N-ethylethanamine?
The InChIKey is ASYNOENKWMIMSJ-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H36N2/c1-7-19(8-2)13-17-11-15(5)16(6)12-18(17)14-20(9-3)10-4/h17-18H,7-14H2,1-6H3/t17-,18-/m1/s1.
What are the key properties of N-[[(1S,6S)-6-(diethylaminomethyl)-3,4-dimethylcyclohex-3-en-1-yl]methyl]-N-ethylethanamine?
N-[[(1S,6S)-6-(diethylaminomethyl)-3,4-dimethylcyclohex-3-en-1-yl]methyl]-N-ethylethanamine has a molecular weight of 280.50 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,6S)-6-(diethylaminomethyl)-3,4-dimethylcyclohex-3-en-1-yl]methyl]-N-ethylethanamine is sourced from PubChem (CID 22868015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).