(4,4-dimethylcyclohexyl) 4-(aminomethyl)benzoate

C16H23NO2 — CID 114341431

IUPAC(4,4-dimethylcyclohexyl) 4-(aminomethyl)benzoate
SMILESCC1(C)CCC(OC(=O)c2ccc(CN)cc2)CC1
InChIInChI=1S/C16H23NO2/c1-16(2)9-7-14(8-10-16)19-15(18)13-5-3-12(11-17)4-6-13/h3-6,14H,7-11,17H2,1-2H3
InChIKeyZHPRCYXEQJKKDK-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.27
Rot. Bonds3

About (4,4-dimethylcyclohexyl) 4-(aminomethyl)benzoate

(4,4-dimethylcyclohexyl) 4-(aminomethyl)benzoate (PubChem CID 114341431) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (4,4-dimethylcyclohexyl) 4-(aminomethyl)benzoate.

Molecular Properties

Compound Name(4,4-dimethylcyclohexyl) 4-(aminomethyl)benzoate
PubChem CID114341431
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(4,4-dimethylcyclohexyl) 4-(aminomethyl)benzoate
SMILESCC1(C)CCC(OC(=O)c2ccc(CN)cc2)CC1
InChIInChI=1S/C16H23NO2/c1-16(2)9-7-14(8-10-16)19-15(18)13-5-3-12(11-17)4-6-13/h3-6,14H,7-11,17H2,1-2H3
InChIKeyZHPRCYXEQJKKDK-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 ≤ 500261.37
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4,4-dimethylcyclohexyl) 4-(aminomethyl)benzoate?
The IUPAC name of (4,4-dimethylcyclohexyl) 4-(aminomethyl)benzoate (CID 114341431) is (4,4-dimethylcyclohexyl) 4-(aminomethyl)benzoate.
What is the SMILES notation for (4,4-dimethylcyclohexyl) 4-(aminomethyl)benzoate?
The canonical SMILES for (4,4-dimethylcyclohexyl) 4-(aminomethyl)benzoate is CC1(C)CCC(OC(=O)c2ccc(CN)cc2)CC1.
What is the InChIKey of (4,4-dimethylcyclohexyl) 4-(aminomethyl)benzoate?
The InChIKey is ZHPRCYXEQJKKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-16(2)9-7-14(8-10-16)19-15(18)13-5-3-12(11-17)4-6-13/h3-6,14H,7-11,17H2,1-2H3.
What are the key properties of (4,4-dimethylcyclohexyl) 4-(aminomethyl)benzoate?
(4,4-dimethylcyclohexyl) 4-(aminomethyl)benzoate has a molecular weight of 261.37 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 (4,4-dimethylcyclohexyl) 4-(aminomethyl)benzoate is sourced from PubChem (CID 114341431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).