(4-chlorophenyl) 4-(aminomethyl)cyclohexane-1-carboxylate

C14H18ClNO2 — CID 71395234

IUPAC(4-chlorophenyl) 4-(aminomethyl)cyclohexane-1-carboxylate
SMILESNCC1CCC(C(=O)Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H18ClNO2/c15-12-5-7-13(8-6-12)18-14(17)11-3-1-10(9-16)2-4-11/h5-8,10-11H,1-4,9,16H2
InChIKeyGBPURGFDASUIAH-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.01
Rot. Bonds3

About (4-chlorophenyl) 4-(aminomethyl)cyclohexane-1-carboxylate

(4-chlorophenyl) 4-(aminomethyl)cyclohexane-1-carboxylate (PubChem CID 71395234) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is (4-chlorophenyl) 4-(aminomethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) 4-(aminomethyl)cyclohexane-1-carboxylate
PubChem CID71395234
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name(4-chlorophenyl) 4-(aminomethyl)cyclohexane-1-carboxylate
SMILESNCC1CCC(C(=O)Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H18ClNO2/c15-12-5-7-13(8-6-12)18-14(17)11-3-1-10(9-16)2-4-11/h5-8,10-11H,1-4,9,16H2
InChIKeyGBPURGFDASUIAH-UHFFFAOYSA-N
XLogP3.01
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-({[trans-4-(Azaniumylmethyl)cyclohexyl]carbonyl}oxy)phenyl]propanoate
CID 25201854
(4-Chloro-3-fluorophenyl) 4-pentylcyclohexane-1-carboxylate
CID 21844808
(4-Chloro-3-fluorophenyl) 4-propylcyclohexane-1-carboxylate
CID 21844847
(3-Chloro-2-fluorophenyl) 4-methylcyclohexane-1-carboxylate
CID 57598619
(4-Chloro-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate
CID 67790055
(4-Chloro-3-fluorophenyl) 3-(4-hexylcyclohexyl)propanoate
CID 67790242
(4-Chloro-3-fluorophenyl) 3-(4-butylcyclohexyl)propanoate
CID 67790628
(4-Chloro-3-fluorophenyl) 3-(4-propylcyclohexyl)propanoate
CID 67790684
(4-Chloro-3-fluorophenyl) 3-(4-ethylcyclohexyl)propanoate
CID 67790715
(3,4-Difluorophenyl) 4-(aminomethyl)cyclohexane-1-carboxylate
CID 134517088
4-Chloro-3-methylphenyl cyclohexanecarboxylate
CID 733847
4-Chlorophenyl 4-methylcyclohexanecarboxylate
CID 765791

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 4-(aminomethyl)cyclohexane-1-carboxylate?
The IUPAC name of (4-chlorophenyl) 4-(aminomethyl)cyclohexane-1-carboxylate (CID 71395234) is (4-chlorophenyl) 4-(aminomethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (4-chlorophenyl) 4-(aminomethyl)cyclohexane-1-carboxylate?
The canonical SMILES for (4-chlorophenyl) 4-(aminomethyl)cyclohexane-1-carboxylate is NCC1CCC(C(=O)Oc2ccc(Cl)cc2)CC1.
What is the InChIKey of (4-chlorophenyl) 4-(aminomethyl)cyclohexane-1-carboxylate?
The InChIKey is GBPURGFDASUIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c15-12-5-7-13(8-6-12)18-14(17)11-3-1-10(9-16)2-4-11/h5-8,10-11H,1-4,9,16H2.
What are the key properties of (4-chlorophenyl) 4-(aminomethyl)cyclohexane-1-carboxylate?
(4-chlorophenyl) 4-(aminomethyl)cyclohexane-1-carboxylate has a molecular weight of 267.76 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 4-(aminomethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 71395234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).