3-(3,5-diethyl-1-methylcyclohex-2-en-1-yl)-1-ethoxypropan-1-amine

C16H31NO — CID 123165644

IUPAC3-(3,5-diethyl-1-methylcyclohex-2-en-1-yl)-1-ethoxypropan-1-amine
SMILESCCOC(N)CCC1(C)C=C(CC)CC(CC)C1
InChIInChI=1S/C16H31NO/c1-5-13-10-14(6-2)12-16(4,11-13)9-8-15(17)18-7-3/h11,14-15H,5-10,12,17H2,1-4H3
InChIKeyZVQJQNQAKUEEDI-UHFFFAOYSA-N
MW253.43 g/mol
LogP4.25
Rot. Bonds7

About 3-(3,5-diethyl-1-methylcyclohex-2-en-1-yl)-1-ethoxypropan-1-amine

3-(3,5-diethyl-1-methylcyclohex-2-en-1-yl)-1-ethoxypropan-1-amine (PubChem CID 123165644) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is 3-(3,5-diethyl-1-methylcyclohex-2-en-1-yl)-1-ethoxypropan-1-amine.

Molecular Properties

Compound Name3-(3,5-diethyl-1-methylcyclohex-2-en-1-yl)-1-ethoxypropan-1-amine
PubChem CID123165644
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name3-(3,5-diethyl-1-methylcyclohex-2-en-1-yl)-1-ethoxypropan-1-amine
SMILESCCOC(N)CCC1(C)C=C(CC)CC(CC)C1
InChIInChI=1S/C16H31NO/c1-5-13-10-14(6-2)12-16(4,11-13)9-8-15(17)18-7-3/h11,14-15H,5-10,12,17H2,1-4H3
InChIKeyZVQJQNQAKUEEDI-UHFFFAOYSA-N
XLogP4.25
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(3R,5R)-3-methyl-3-bicyclo[3.3.1]non-1-enyl]-propan-2-yloxymethanamine
CID 126606599
Methoxy-(3-methyl-3-bicyclo[3.3.1]non-1-enyl)methanamine
CID 155440601
(1S)-1-[6-[2-(3,7-dimethyloct-6-enoxy)-1,2-dimethylcyclopropyl]-3-methylhexoxy]ethanamine
CID 156806919
(14Z,17Z)-4-(8-propoxyoctyl)tricosa-14,17-dien-1-amine
CID 170071795
3-(3-Methoxypropyl)-5,5-dimethylcyclohex-2-en-1-amine
CID 65176912
3-(1-Methoxypropan-2-yl)-5,5-dimethylcyclohex-2-en-1-amine
CID 65177087
5,5-Dimethyl-3-(oxolan-3-yl)cyclohex-2-en-1-amine
CID 65177187
5,5-Dimethyl-3-(oxan-4-ylmethyl)cyclohex-2-en-1-amine
CID 65177414
5,5-Dimethyl-3-(oxan-4-yl)cyclohex-2-en-1-amine
CID 65177524
3-(3-Ethoxypropyl)-5,5-dimethylcyclohex-2-en-1-amine
CID 65178070
3-[3-(2-Methoxyethoxy)propyl]-5,5-dimethylcyclohex-2-en-1-amine
CID 103413763
3-(4-Methoxybutyl)-5,5-dimethylcyclohex-2-en-1-amine
CID 104650087

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-diethyl-1-methylcyclohex-2-en-1-yl)-1-ethoxypropan-1-amine?
The IUPAC name of 3-(3,5-diethyl-1-methylcyclohex-2-en-1-yl)-1-ethoxypropan-1-amine (CID 123165644) is 3-(3,5-diethyl-1-methylcyclohex-2-en-1-yl)-1-ethoxypropan-1-amine.
What is the SMILES notation for 3-(3,5-diethyl-1-methylcyclohex-2-en-1-yl)-1-ethoxypropan-1-amine?
The canonical SMILES for 3-(3,5-diethyl-1-methylcyclohex-2-en-1-yl)-1-ethoxypropan-1-amine is CCOC(N)CCC1(C)C=C(CC)CC(CC)C1.
What is the InChIKey of 3-(3,5-diethyl-1-methylcyclohex-2-en-1-yl)-1-ethoxypropan-1-amine?
The InChIKey is ZVQJQNQAKUEEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO/c1-5-13-10-14(6-2)12-16(4,11-13)9-8-15(17)18-7-3/h11,14-15H,5-10,12,17H2,1-4H3.
What are the key properties of 3-(3,5-diethyl-1-methylcyclohex-2-en-1-yl)-1-ethoxypropan-1-amine?
3-(3,5-diethyl-1-methylcyclohex-2-en-1-yl)-1-ethoxypropan-1-amine has a molecular weight of 253.43 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-diethyl-1-methylcyclohex-2-en-1-yl)-1-ethoxypropan-1-amine is sourced from PubChem (CID 123165644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).