ethyl 4-(3-aminocyclohexyl)benzoate;hydrochloride

C15H22ClNO2 — CID 171338367

IUPACethyl 4-(3-aminocyclohexyl)benzoate;hydrochloride
SMILESCCOC(=O)c1ccc(C2CCCC(N)C2)cc1.Cl
InChIInChI=1S/C15H21NO2.ClH/c1-2-18-15(17)12-8-6-11(7-9-12)13-4-3-5-14(16)10-13;/h6-9,13-14H,2-5,10,16H2,1H3;1H
InChIKeyZGQBFFRJZAYMNG-UHFFFAOYSA-N
MW283.80 g/mol
LogP3.27
Rot. Bonds3

About ethyl 4-(3-aminocyclohexyl)benzoate;hydrochloride

ethyl 4-(3-aminocyclohexyl)benzoate;hydrochloride (PubChem CID 171338367) has the molecular formula C15H22ClNO2 and a molecular weight of 283.80 g/mol. Its IUPAC name is ethyl 4-(3-aminocyclohexyl)benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-(3-aminocyclohexyl)benzoate;hydrochloride
PubChem CID171338367
Molecular FormulaC15H22ClNO2
Molecular Weight283.80 g/mol
Exact Mass283.13
IUPAC Nameethyl 4-(3-aminocyclohexyl)benzoate;hydrochloride
SMILESCCOC(=O)c1ccc(C2CCCC(N)C2)cc1.Cl
InChIInChI=1S/C15H21NO2.ClH/c1-2-18-15(17)12-8-6-11(7-9-12)13-4-3-5-14(16)10-13;/h6-9,13-14H,2-5,10,16H2,1H3;1H
InChIKeyZGQBFFRJZAYMNG-UHFFFAOYSA-N
XLogP3.27
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[(3S)-piperidin-3-yl]benzoate
CID 176561746
ethyl 4-pyrrolidin-3-ylbenzoate
CID 116988515
ethyl 4-(cyclobutanecarbonyl)benzoate
CID 24724122
ethyl 4-(4-aminocyclohexyl)oxybenzoate
CID 16756169
ethyl 4-pyrrolidin-2-ylbenzoate
CID 146447328
ethyl 4-(oxiran-2-yl)benzoate
CID 22123819
ethyl 4-(cyclopentanecarbonyl)benzoate
CID 24724161
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
3-(4-cyclobutylphenyl)cyclopentan-1-amine
CID 116506752
ethyl 3-[3-(3-aminocyclohexyl)phenoxy]propanoate
CID 143216419
ethyl 4-(2-ethenylcyclopropyl)benzoate
CID 70555659
ethyl 4-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzoate
CID 138984880

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-aminocyclohexyl)benzoate;hydrochloride?
The IUPAC name of ethyl 4-(3-aminocyclohexyl)benzoate;hydrochloride (CID 171338367) is ethyl 4-(3-aminocyclohexyl)benzoate;hydrochloride.
What is the SMILES notation for ethyl 4-(3-aminocyclohexyl)benzoate;hydrochloride?
The canonical SMILES for ethyl 4-(3-aminocyclohexyl)benzoate;hydrochloride is CCOC(=O)c1ccc(C2CCCC(N)C2)cc1.Cl.
What is the InChIKey of ethyl 4-(3-aminocyclohexyl)benzoate;hydrochloride?
The InChIKey is ZGQBFFRJZAYMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2.ClH/c1-2-18-15(17)12-8-6-11(7-9-12)13-4-3-5-14(16)10-13;/h6-9,13-14H,2-5,10,16H2,1H3;1H.
What are the key properties of ethyl 4-(3-aminocyclohexyl)benzoate;hydrochloride?
ethyl 4-(3-aminocyclohexyl)benzoate;hydrochloride has a molecular weight of 283.80 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-aminocyclohexyl)benzoate;hydrochloride is sourced from PubChem (CID 171338367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).