3-(cyclohex-3-en-1-ylmethylamino)-2-methylpropanal

C11H19NO — CID 123460108

IUPAC3-(cyclohex-3-en-1-ylmethylamino)-2-methylpropanal
SMILESCC(C=O)CNCC1CC=CCC1
InChIInChI=1S/C11H19NO/c1-10(9-13)7-12-8-11-5-3-2-4-6-11/h2-3,9-12H,4-8H2,1H3
InChIKeyARIYPMFDIJZGAW-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.77
Rot. Bonds5

About 3-(cyclohex-3-en-1-ylmethylamino)-2-methylpropanal

3-(cyclohex-3-en-1-ylmethylamino)-2-methylpropanal (PubChem CID 123460108) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 3-(cyclohex-3-en-1-ylmethylamino)-2-methylpropanal.

Molecular Properties

Compound Name3-(cyclohex-3-en-1-ylmethylamino)-2-methylpropanal
PubChem CID123460108
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name3-(cyclohex-3-en-1-ylmethylamino)-2-methylpropanal
SMILESCC(C=O)CNCC1CC=CCC1
InChIInChI=1S/C11H19NO/c1-10(9-13)7-12-8-11-5-3-2-4-6-11/h2-3,9-12H,4-8H2,1H3
InChIKeyARIYPMFDIJZGAW-UHFFFAOYSA-N
XLogP1.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.77
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

N-(cyclohex-3-en-1-ylmethyl)propanamide
CID 61808049
2-[(2,3,5-Trimethyloct-5-en-3-ylamino)methyl]propanedial
CID 123361974
(5R,6S)-5-methyl-6-(methylamino)cyclohex-3-ene-1-carbaldehyde
CID 134334270
3-[[4-(4-Methylpentan-2-yl)cyclohexa-1,3-dien-1-yl]methylamino]propanal
CID 134342192
Ethane;6-(propylamino)cyclohex-3-ene-1-carbaldehyde
CID 143768006
5-(Pentan-3-ylamino)cyclohex-3-ene-1-carbaldehyde
CID 163539387
2-Methyl-5-(4-oxobutylamino)cyclohex-3-ene-1-carbaldehyde
CID 166993430
2-methylpropanal;(1S,4R)-4-methyl-N-propan-2-ylcyclopent-2-en-1-amine;molecular hydrogen
CID 172258793
5-(Ethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde
CID 174376631
6-(Ethylamino)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde
CID 174387139
5-[2-(Ethylamino)ethyl]-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde
CID 174387423
5-(2-Ethylhexylamino)cyclohex-2-ene-1-carbaldehyde
CID 174723972

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohex-3-en-1-ylmethylamino)-2-methylpropanal?
The IUPAC name of 3-(cyclohex-3-en-1-ylmethylamino)-2-methylpropanal (CID 123460108) is 3-(cyclohex-3-en-1-ylmethylamino)-2-methylpropanal.
What is the SMILES notation for 3-(cyclohex-3-en-1-ylmethylamino)-2-methylpropanal?
The canonical SMILES for 3-(cyclohex-3-en-1-ylmethylamino)-2-methylpropanal is CC(C=O)CNCC1CC=CCC1.
What is the InChIKey of 3-(cyclohex-3-en-1-ylmethylamino)-2-methylpropanal?
The InChIKey is ARIYPMFDIJZGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-10(9-13)7-12-8-11-5-3-2-4-6-11/h2-3,9-12H,4-8H2,1H3.
What are the key properties of 3-(cyclohex-3-en-1-ylmethylamino)-2-methylpropanal?
3-(cyclohex-3-en-1-ylmethylamino)-2-methylpropanal has a molecular weight of 181.28 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohex-3-en-1-ylmethylamino)-2-methylpropanal is sourced from PubChem (CID 123460108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).