3-(2-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde

C12H19NO — CID 174431342

IUPAC3-(2-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde
SMILESC=C1CC(C)(C)C(CCN)=CC1C=O
InChIInChI=1S/C12H19NO/c1-9-7-12(2,3)11(4-5-13)6-10(9)8-14/h6,8,10H,1,4-5,7,13H2,2-3H3
InChIKeyHWZBXWBNPIJKMD-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.06
Rot. Bonds3

About 3-(2-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde

3-(2-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde (PubChem CID 174431342) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 3-(2-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde.

Molecular Properties

Compound Name3-(2-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde
PubChem CID174431342
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name3-(2-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde
SMILESC=C1CC(C)(C)C(CCN)=CC1C=O
InChIInChI=1S/C12H19NO/c1-9-7-12(2,3)11(4-5-13)6-10(9)8-14/h6,8,10H,1,4-5,7,13H2,2-3H3
InChIKeyHWZBXWBNPIJKMD-UHFFFAOYSA-N
XLogP2.06
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5,5-Trimethylcyclohexen-1-yl)acetamide
CID 19768901
(2R)-2-[(7aS)-4-amino-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal
CID 59895559
2-(3,3,5-Trimethylcyclohexen-1-yl)acetamide
CID 70275364
2-Amino-2-(1-tricyclo[3.3.1.13,7]dec-3-enyl)acetaldehyde
CID 88992252
4-[3-(4-Ethylpiperidin-4-yl)propyl]cyclohex-3-ene-1-carbaldehyde
CID 89013254
6-(Aminomethyl)-1,2,3-trimethylcyclohex-3-ene-1-carbaldehyde
CID 123707350
6-(Aminomethyl)-3,3-dimethylcyclohexene-1-carbaldehyde
CID 132097403
(Z,3S,13R)-3,17-diethyl-13,15-dimethylnonadec-15-en-1-amine;ethane;(5S)-5-methyldecanal
CID 143485357
9-Amino-1-(cyclohexen-1-yl)-3-methylnonan-4-one
CID 145491560
4-(Aminomethyl)cyclohexene-1-carbaldehyde
CID 166830970
3-(Aminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde
CID 174375167
5-(2-Aminoethyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde
CID 174375462

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde?
The IUPAC name of 3-(2-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde (CID 174431342) is 3-(2-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde.
What is the SMILES notation for 3-(2-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde?
The canonical SMILES for 3-(2-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde is C=C1CC(C)(C)C(CCN)=CC1C=O.
What is the InChIKey of 3-(2-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde?
The InChIKey is HWZBXWBNPIJKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-9-7-12(2,3)11(4-5-13)6-10(9)8-14/h6,8,10H,1,4-5,7,13H2,2-3H3.
What are the key properties of 3-(2-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde?
3-(2-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde has a molecular weight of 193.29 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde is sourced from PubChem (CID 174431342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).