4-(aminomethyl)-4-(2-carboxyethyl)-1-phenylcyclohexane-1-carboxylic acid

C17H23NO4 — CID 70489108

IUPAC4-(aminomethyl)-4-(2-carboxyethyl)-1-phenylcyclohexane-1-carboxylic acid
SMILESNCC1(CCC(=O)O)CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C17H23NO4/c18-12-16(7-6-14(19)20)8-10-17(11-9-16,15(21)22)13-4-2-1-3-5-13/h1-5H,6-12,18H2,(H,19,20)(H,21,22)
InChIKeyFJPAQKYDYXKSDL-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.39
Rot. Bonds6

About 4-(aminomethyl)-4-(2-carboxyethyl)-1-phenylcyclohexane-1-carboxylic acid

4-(aminomethyl)-4-(2-carboxyethyl)-1-phenylcyclohexane-1-carboxylic acid (PubChem CID 70489108) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 4-(aminomethyl)-4-(2-carboxyethyl)-1-phenylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(aminomethyl)-4-(2-carboxyethyl)-1-phenylcyclohexane-1-carboxylic acid
PubChem CID70489108
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name4-(aminomethyl)-4-(2-carboxyethyl)-1-phenylcyclohexane-1-carboxylic acid
SMILESNCC1(CCC(=O)O)CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C17H23NO4/c18-12-16(7-6-14(19)20)8-10-17(11-9-16,15(21)22)13-4-2-1-3-5-13/h1-5H,6-12,18H2,(H,19,20)(H,21,22)
InChIKeyFJPAQKYDYXKSDL-UHFFFAOYSA-N
XLogP2.39
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-4-(2-carboxyethyl)-1-phenylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-(aminomethyl)-4-(2-carboxyethyl)-1-phenylcyclohexane-1-carboxylic acid (CID 70489108) is 4-(aminomethyl)-4-(2-carboxyethyl)-1-phenylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(aminomethyl)-4-(2-carboxyethyl)-1-phenylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(aminomethyl)-4-(2-carboxyethyl)-1-phenylcyclohexane-1-carboxylic acid is NCC1(CCC(=O)O)CCC(C(=O)O)(c2ccccc2)CC1.
What is the InChIKey of 4-(aminomethyl)-4-(2-carboxyethyl)-1-phenylcyclohexane-1-carboxylic acid?
The InChIKey is FJPAQKYDYXKSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c18-12-16(7-6-14(19)20)8-10-17(11-9-16,15(21)22)13-4-2-1-3-5-13/h1-5H,6-12,18H2,(H,19,20)(H,21,22).
What are the key properties of 4-(aminomethyl)-4-(2-carboxyethyl)-1-phenylcyclohexane-1-carboxylic acid?
4-(aminomethyl)-4-(2-carboxyethyl)-1-phenylcyclohexane-1-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-4-(2-carboxyethyl)-1-phenylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 70489108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).