3-[1-(aminomethyl)-4-methylcyclohexyl]-3-hydroxybutanal

C12H23NO2 — CID 79124686

IUPAC3-[1-(aminomethyl)-4-methylcyclohexyl]-3-hydroxybutanal
SMILESCC1CCC(CN)(C(C)(O)CC=O)CC1
InChIInChI=1S/C12H23NO2/c1-10-3-5-12(9-13,6-4-10)11(2,15)7-8-14/h8,10,15H,3-7,9,13H2,1-2H3
InChIKeyZNIGHJIDFKQRLB-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.48
Rot. Bonds4

About 3-[1-(aminomethyl)-4-methylcyclohexyl]-3-hydroxybutanal

3-[1-(aminomethyl)-4-methylcyclohexyl]-3-hydroxybutanal (PubChem CID 79124686) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 3-[1-(aminomethyl)-4-methylcyclohexyl]-3-hydroxybutanal.

Molecular Properties

Compound Name3-[1-(aminomethyl)-4-methylcyclohexyl]-3-hydroxybutanal
PubChem CID79124686
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name3-[1-(aminomethyl)-4-methylcyclohexyl]-3-hydroxybutanal
SMILESCC1CCC(CN)(C(C)(O)CC=O)CC1
InChIInChI=1S/C12H23NO2/c1-10-3-5-12(9-13,6-4-10)11(2,15)7-8-14/h8,10,15H,3-7,9,13H2,1-2H3
InChIKeyZNIGHJIDFKQRLB-UHFFFAOYSA-N
XLogP1.48
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(aminomethyl)-4-methylcyclohexyl]butan-2-ol
CID 79126658
2-[1-(aminomethyl)-3-methylcyclopentyl]-3-methylbutan-2-ol
CID 79127868
1-[1-(aminomethyl)-4-methylcyclohexyl]-1-(2-methylphenyl)ethanol
CID 79128362
2-[1-(aminomethyl)-3-ethylcyclopentyl]-2-hydroxypropanal
CID 79125297
3-[3-(aminomethyl)-2,4-dihydrochromen-3-yl]-3-hydroxybutanal
CID 79124689
1-[1-(aminomethyl)-4-methylcyclohexyl]-1-(2,4-dichloro-5-fluorophenyl)ethanol
CID 79125689
1-[1-(aminomethyl)-4-methylcyclohexyl]-1-phenylbutan-1-ol
CID 79135925
2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]butan-2-ol
CID 79127863
2-[1-(aminomethyl)-4-tert-butylcyclohexyl]-3-methylbutan-2-ol
CID 79128025
2-(1-amino-4-methylcyclohexyl)acetaldehyde
CID 167728630
2-[1-(2-aminopropan-2-yl)-4-methylcyclohexyl]ethanol
CID 66091670
1-[1-(aminomethyl)-3-methylcyclopentyl]-1-thiophen-2-ylethanol
CID 79135673

Frequently Asked Questions

What is the IUPAC name of 3-[1-(aminomethyl)-4-methylcyclohexyl]-3-hydroxybutanal?
The IUPAC name of 3-[1-(aminomethyl)-4-methylcyclohexyl]-3-hydroxybutanal (CID 79124686) is 3-[1-(aminomethyl)-4-methylcyclohexyl]-3-hydroxybutanal.
What is the SMILES notation for 3-[1-(aminomethyl)-4-methylcyclohexyl]-3-hydroxybutanal?
The canonical SMILES for 3-[1-(aminomethyl)-4-methylcyclohexyl]-3-hydroxybutanal is CC1CCC(CN)(C(C)(O)CC=O)CC1.
What is the InChIKey of 3-[1-(aminomethyl)-4-methylcyclohexyl]-3-hydroxybutanal?
The InChIKey is ZNIGHJIDFKQRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-10-3-5-12(9-13,6-4-10)11(2,15)7-8-14/h8,10,15H,3-7,9,13H2,1-2H3.
What are the key properties of 3-[1-(aminomethyl)-4-methylcyclohexyl]-3-hydroxybutanal?
3-[1-(aminomethyl)-4-methylcyclohexyl]-3-hydroxybutanal has a molecular weight of 213.32 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(aminomethyl)-4-methylcyclohexyl]-3-hydroxybutanal is sourced from PubChem (CID 79124686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).