methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-(ethylaminomethyl)cyclohexane-1-carboxylate;hydrochloride

C20H39ClN2O4 — CID 158090259

IUPACmethyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-(ethylaminomethyl)cyclohexane-1-carboxylate;hydrochloride
SMILESCCNCC1CCC(C(=O)OC)CC1.COC(=O)C1CCC(CN)CC1.Cl
InChIInChI=1S/C11H21NO2.C9H17NO2.ClH/c1-3-12-8-9-4-6-10(7-5-9)11(13)14-2;1-12-9(11)8-4-2-7(6-10)3-5-8;/h9-10,12H,3-8H2,1-2H3;7-8H,2-6,10H2,1H3;1H
InChIKeyUGBQKUONHUFFEF-UHFFFAOYSA-N
MW407.00 g/mol
LogP2.92
Rot. Bonds6

About methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-(ethylaminomethyl)cyclohexane-1-carboxylate;hydrochloride

methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-(ethylaminomethyl)cyclohexane-1-carboxylate;hydrochloride (PubChem CID 158090259) has the molecular formula C20H39ClN2O4 and a molecular weight of 407.00 g/mol. Its IUPAC name is methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-(ethylaminomethyl)cyclohexane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-(ethylaminomethyl)cyclohexane-1-carboxylate;hydrochloride
PubChem CID158090259
Molecular FormulaC20H39ClN2O4
Molecular Weight407.00 g/mol
Exact Mass406.26
IUPAC Namemethyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-(ethylaminomethyl)cyclohexane-1-carboxylate;hydrochloride
SMILESCCNCC1CCC(C(=O)OC)CC1.COC(=O)C1CCC(CN)CC1.Cl
InChIInChI=1S/C11H21NO2.C9H17NO2.ClH/c1-3-12-8-9-4-6-10(7-5-9)11(13)14-2;1-12-9(11)8-4-2-7(6-10)3-5-8;/h9-10,12H,3-8H2,1-2H3;7-8H,2-6,10H2,1H3;1H
InChIKeyUGBQKUONHUFFEF-UHFFFAOYSA-N
XLogP2.92
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.00
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-(ethylaminomethyl)cyclohexane-1-carboxylate;hydrochloride with MolForge

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Related Compounds

methyl 4-ethylcyclohexane-1-carboxylate;hydrochloride
CID 163685796
[4-[[(4-ethylcyclohexyl)methylamino]methyl]cyclohexyl]methanamine
CID 134168481
propyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 79524646
4-(aminomethyl)-N-[(4-ethylcyclohexyl)methyl]cyclohexane-1-carboxamide
CID 62807115
methyl 4-[2-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexane-1-carboxylate
CID 70376540
methyl 3-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride
CID 154562144
methyl 4-(bromomethyl)cyclohexane-1-carboxylate
CID 19688454
cis-methyl (1R,3S)-3-ethylcyclopentane-1-carboxylate
CID 129368474
tert-butyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 23444208
methyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride
CID 175944864
2-(2-methoxyethoxy)ethyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 104563304
methyl 4-(2-cyclopentyl-2-oxoethyl)cyclohexane-1-carboxylate
CID 130283512

Frequently Asked Questions

What is the IUPAC name of methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-(ethylaminomethyl)cyclohexane-1-carboxylate;hydrochloride?
The IUPAC name of methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-(ethylaminomethyl)cyclohexane-1-carboxylate;hydrochloride (CID 158090259) is methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-(ethylaminomethyl)cyclohexane-1-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-(ethylaminomethyl)cyclohexane-1-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-(ethylaminomethyl)cyclohexane-1-carboxylate;hydrochloride is CCNCC1CCC(C(=O)OC)CC1.COC(=O)C1CCC(CN)CC1.Cl.
What is the InChIKey of methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-(ethylaminomethyl)cyclohexane-1-carboxylate;hydrochloride?
The InChIKey is UGBQKUONHUFFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2.C9H17NO2.ClH/c1-3-12-8-9-4-6-10(7-5-9)11(13)14-2;1-12-9(11)8-4-2-7(6-10)3-5-8;/h9-10,12H,3-8H2,1-2H3;7-8H,2-6,10H2,1H3;1H.
What are the key properties of methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-(ethylaminomethyl)cyclohexane-1-carboxylate;hydrochloride?
methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-(ethylaminomethyl)cyclohexane-1-carboxylate;hydrochloride has a molecular weight of 407.00 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-(ethylaminomethyl)cyclohexane-1-carboxylate;hydrochloride is sourced from PubChem (CID 158090259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).