propyl 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate

C12H23NO2 — CID 115442863

IUPACpropyl 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate
SMILESCCCOC(=O)C1(CN)CCC(C)CC1
InChIInChI=1S/C12H23NO2/c1-3-8-15-11(14)12(9-13)6-4-10(2)5-7-12/h10H,3-9,13H2,1-2H3
InChIKeyQCPTULJTHVLKFL-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.09
Rot. Bonds4

About propyl 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate

propyl 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate (PubChem CID 115442863) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is propyl 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namepropyl 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate
PubChem CID115442863
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Namepropyl 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate
SMILESCCCOC(=O)C1(CN)CCC(C)CC1
InChIInChI=1S/C12H23NO2/c1-3-8-15-11(14)12(9-13)6-4-10(2)5-7-12/h10H,3-9,13H2,1-2H3
InChIKeyQCPTULJTHVLKFL-UHFFFAOYSA-N
XLogP2.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-methoxy-3-methylbutyl) 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate
CID 106666096
1-[1-(aminomethyl)-4-methylcyclohexyl]butan-1-one
CID 116604029
octyl 1-(aminomethyl)cyclopropane-1-carboxylate
CID 115451044
(4-chlorophenyl)methyl 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate
CID 115442908
(4-methylcyclohexyl) 1-(aminomethyl)cyclohexane-1-carboxylate
CID 115436617
(3-methylcyclohexyl) 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate
CID 115442890
octyl 1-(aminomethyl)cyclopentane-1-carboxylate
CID 113309277
hexyl 1-(aminomethyl)cyclopentane-1-carboxylate
CID 115433864
1-(aminomethyl)-N-cyclopropyl-N-ethyl-4-methylcyclohexane-1-carboxamide
CID 115441467
1-(aminomethyl)-N-(2-ethoxyethyl)-N,4-dimethylcyclohexane-1-carboxamide
CID 113310546
1-(aminomethyl)-N-butyl-N,4-dimethylcyclohexane-1-carboxamide
CID 115441330
2-cyclobutylethyl 1-(aminomethyl)cyclobutane-1-carboxylate
CID 106203040

Frequently Asked Questions

What is the IUPAC name of propyl 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate?
The IUPAC name of propyl 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate (CID 115442863) is propyl 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for propyl 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate?
The canonical SMILES for propyl 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate is CCCOC(=O)C1(CN)CCC(C)CC1.
What is the InChIKey of propyl 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate?
The InChIKey is QCPTULJTHVLKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-3-8-15-11(14)12(9-13)6-4-10(2)5-7-12/h10H,3-9,13H2,1-2H3.
What are the key properties of propyl 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate?
propyl 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate has a molecular weight of 213.32 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 115442863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).