prop-2-enyl 2-[1-(aminomethyl)cyclohexyl]acetate;hydrochloride

C12H22ClNO2 — CID 66743418

IUPACprop-2-enyl 2-[1-(aminomethyl)cyclohexyl]acetate;hydrochloride
SMILESC=CCOC(=O)CC1(CN)CCCCC1.Cl
InChIInChI=1S/C12H21NO2.ClH/c1-2-8-15-11(14)9-12(10-13)6-4-3-5-7-12;/h2H,1,3-10,13H2;1H
InChIKeyVVPFNAQHSGOWPD-UHFFFAOYSA-N
MW247.77 g/mol
LogP2.44
Rot. Bonds5

About prop-2-enyl 2-[1-(aminomethyl)cyclohexyl]acetate;hydrochloride

prop-2-enyl 2-[1-(aminomethyl)cyclohexyl]acetate;hydrochloride (PubChem CID 66743418) has the molecular formula C12H22ClNO2 and a molecular weight of 247.77 g/mol. Its IUPAC name is prop-2-enyl 2-[1-(aminomethyl)cyclohexyl]acetate;hydrochloride.

Molecular Properties

Compound Nameprop-2-enyl 2-[1-(aminomethyl)cyclohexyl]acetate;hydrochloride
PubChem CID66743418
Molecular FormulaC12H22ClNO2
Molecular Weight247.77 g/mol
Exact Mass247.13
IUPAC Nameprop-2-enyl 2-[1-(aminomethyl)cyclohexyl]acetate;hydrochloride
SMILESC=CCOC(=O)CC1(CN)CCCCC1.Cl
InChIInChI=1S/C12H21NO2.ClH/c1-2-8-15-11(14)9-12(10-13)6-4-3-5-7-12;/h2H,1,3-10,13H2;1H
InChIKeyVVPFNAQHSGOWPD-UHFFFAOYSA-N
XLogP2.44
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.77
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(1-prop-2-enylcyclohexyl)acetate
CID 67656256
propyl 2-[1-(aminomethyl)cyclobutyl]acetate
CID 81161128
2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrobromide
CID 66875980
2-methylpropyl 2-[1-(aminomethyl)cyclobutyl]acetate
CID 81161222
sodium;2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrate
CID 18668043
2-[1-(aminomethyl)cyclohexyl]-N-(2-methoxyethyl)-N-prop-2-enylacetamide
CID 103338720
2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]pent-4-enoic acid
CID 104678556
3,3-dimethylbutyl 2-[1-(aminomethyl)cyclobutyl]acetate
CID 81162022
tert-butyl 2-[1-(aminomethyl)cyclobutyl]acetate
CID 81161398
prop-2-enyl 1-bromocyclohexane-1-carboxylate
CID 135015067
2-[1-(aminomethyl)cyclohexyl]-N-methylacetamide
CID 59780086
cyclobutyl 2-[1-(aminomethyl)cyclobutyl]acetate
CID 81162285

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[1-(aminomethyl)cyclohexyl]acetate;hydrochloride?
The IUPAC name of prop-2-enyl 2-[1-(aminomethyl)cyclohexyl]acetate;hydrochloride (CID 66743418) is prop-2-enyl 2-[1-(aminomethyl)cyclohexyl]acetate;hydrochloride.
What is the SMILES notation for prop-2-enyl 2-[1-(aminomethyl)cyclohexyl]acetate;hydrochloride?
The canonical SMILES for prop-2-enyl 2-[1-(aminomethyl)cyclohexyl]acetate;hydrochloride is C=CCOC(=O)CC1(CN)CCCCC1.Cl.
What is the InChIKey of prop-2-enyl 2-[1-(aminomethyl)cyclohexyl]acetate;hydrochloride?
The InChIKey is VVPFNAQHSGOWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2.ClH/c1-2-8-15-11(14)9-12(10-13)6-4-3-5-7-12;/h2H,1,3-10,13H2;1H.
What are the key properties of prop-2-enyl 2-[1-(aminomethyl)cyclohexyl]acetate;hydrochloride?
prop-2-enyl 2-[1-(aminomethyl)cyclohexyl]acetate;hydrochloride has a molecular weight of 247.77 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[1-(aminomethyl)cyclohexyl]acetate;hydrochloride is sourced from PubChem (CID 66743418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).