methyl 3-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride

C9H18ClNO2 — CID 154562144

IUPACmethyl 3-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride
SMILESCOC(=O)C1CCCC(CN)C1.Cl
InChIInChI=1S/C9H17NO2.ClH/c1-12-9(11)8-4-2-3-7(5-8)6-10;/h7-8H,2-6,10H2,1H3;1H
InChIKeyNBFLIARGWFFLAL-UHFFFAOYSA-N
MW207.70 g/mol
LogP1.35
Rot. Bonds2

About methyl 3-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride

methyl 3-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride (PubChem CID 154562144) has the molecular formula C9H18ClNO2 and a molecular weight of 207.70 g/mol. Its IUPAC name is methyl 3-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride
PubChem CID154562144
Molecular FormulaC9H18ClNO2
Molecular Weight207.70 g/mol
Exact Mass207.10
IUPAC Namemethyl 3-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride
SMILESCOC(=O)C1CCCC(CN)C1.Cl
InChIInChI=1S/C9H17NO2.ClH/c1-12-9(11)8-4-2-3-7(5-8)6-10;/h7-8H,2-6,10H2,1H3;1H
InChIKeyNBFLIARGWFFLAL-UHFFFAOYSA-N
XLogP1.35
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-methyl (1S,3R)-3-aminocyclohexane-1-carboxylate;cis-methyl (1R,3S)-3-aminocyclohexane-1-carboxylate;dihydrochloride
CID 170996917
cis-methyl (1S,3R)-3-(aminoiodanuidylmethyl)cyclohexane-1-carboxylate
CID 153277175
trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230
(3S)-3-(aminomethyl)cyclohexane-1-carboxylic acid
CID 172529377
trans-(1R,3R)-3-(aminomethyl)cyclohexane-1-carboxylic acid
CID 18632959
1-O-ethyl 3-O-methyl cyclohexane-1,3-dicarboxylate
CID 66983859
methyl cyclobutanecarboxylate;hydrate
CID 175300594
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
3-O-methyl 1-O-propyl cyclohexane-1,3-dicarboxylate
CID 66983427
methyl 3-[(2S)-2-carbamoyloxy-3-hydroxypropyl]cyclohexane-1-carboxylate
CID 22845087
3-(aminomethyl)-N-propylcyclohexane-1-carboxamide
CID 62807267
methyl 3-(2-amino-1-sulfanylethyl)cyclohexane-1-carboxylate
CID 58761583

Frequently Asked Questions

What is the IUPAC name of methyl 3-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride?
The IUPAC name of methyl 3-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride (CID 154562144) is methyl 3-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride.
What is the SMILES notation for methyl 3-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride?
The canonical SMILES for methyl 3-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride is COC(=O)C1CCCC(CN)C1.Cl.
What is the InChIKey of methyl 3-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride?
The InChIKey is NBFLIARGWFFLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2.ClH/c1-12-9(11)8-4-2-3-7(5-8)6-10;/h7-8H,2-6,10H2,1H3;1H.
What are the key properties of methyl 3-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride?
methyl 3-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride has a molecular weight of 207.70 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride is sourced from PubChem (CID 154562144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).