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

C18H37ClN2 — CID 19375172

IUPACN-[[6-(diethylaminomethyl)-3,4-dimethylcyclohex-3-en-1-yl]methyl]-N-ethylethanamine;hydrochloride
SMILESCCN(CC)CC1CC(C)=C(C)CC1CN(CC)CC.Cl
InChIInChI=1S/C18H36N2.ClH/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;1H
InChIKeyUDRAJIAFAALPQR-UHFFFAOYSA-N
MW316.96 g/mol
LogP4.45
Rot. Bonds8

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

N-[[6-(diethylaminomethyl)-3,4-dimethylcyclohex-3-en-1-yl]methyl]-N-ethylethanamine;hydrochloride (PubChem CID 19375172) has the molecular formula C18H37ClN2 and a molecular weight of 316.96 g/mol. Its IUPAC name is N-[[6-(diethylaminomethyl)-3,4-dimethylcyclohex-3-en-1-yl]methyl]-N-ethylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[6-(diethylaminomethyl)-3,4-dimethylcyclohex-3-en-1-yl]methyl]-N-ethylethanamine;hydrochloride
PubChem CID19375172
Molecular FormulaC18H37ClN2
Molecular Weight316.96 g/mol
Exact Mass316.26
IUPAC NameN-[[6-(diethylaminomethyl)-3,4-dimethylcyclohex-3-en-1-yl]methyl]-N-ethylethanamine;hydrochloride
SMILESCCN(CC)CC1CC(C)=C(C)CC1CN(CC)CC.Cl
InChIInChI=1S/C18H36N2.ClH/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;1H
InChIKeyUDRAJIAFAALPQR-UHFFFAOYSA-N
XLogP4.45
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.96
LogP ≤ 54.45
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-[[6-(diethylaminomethyl)-3,4-dimethylcyclohex-3-en-1-yl]methyl]-N-ethylethanamine;hydrochloride?
The IUPAC name of N-[[6-(diethylaminomethyl)-3,4-dimethylcyclohex-3-en-1-yl]methyl]-N-ethylethanamine;hydrochloride (CID 19375172) is N-[[6-(diethylaminomethyl)-3,4-dimethylcyclohex-3-en-1-yl]methyl]-N-ethylethanamine;hydrochloride.
What is the SMILES notation for N-[[6-(diethylaminomethyl)-3,4-dimethylcyclohex-3-en-1-yl]methyl]-N-ethylethanamine;hydrochloride?
The canonical SMILES for N-[[6-(diethylaminomethyl)-3,4-dimethylcyclohex-3-en-1-yl]methyl]-N-ethylethanamine;hydrochloride is CCN(CC)CC1CC(C)=C(C)CC1CN(CC)CC.Cl.
What is the InChIKey of N-[[6-(diethylaminomethyl)-3,4-dimethylcyclohex-3-en-1-yl]methyl]-N-ethylethanamine;hydrochloride?
The InChIKey is UDRAJIAFAALPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2.ClH/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;1H.
What are the key properties of N-[[6-(diethylaminomethyl)-3,4-dimethylcyclohex-3-en-1-yl]methyl]-N-ethylethanamine;hydrochloride?
N-[[6-(diethylaminomethyl)-3,4-dimethylcyclohex-3-en-1-yl]methyl]-N-ethylethanamine;hydrochloride has a molecular weight of 316.96 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(diethylaminomethyl)-3,4-dimethylcyclohex-3-en-1-yl]methyl]-N-ethylethanamine;hydrochloride is sourced from PubChem (CID 19375172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).