2-[1-(aminomethyl)cyclohexyl]acetic acid;4-hydroxybenzoic acid

C16H23NO5 — CID 22672886

IUPAC2-[1-(aminomethyl)cyclohexyl]acetic acid;4-hydroxybenzoic acid
SMILESNCC1(CC(=O)O)CCCCC1.O=C(O)c1ccc(O)cc1
InChIInChI=1S/C9H17NO2.C7H6O3/c10-7-9(6-8(11)12)4-2-1-3-5-9;8-6-3-1-5(2-4-6)7(9)10/h1-7,10H2,(H,11,12);1-4,8H,(H,9,10)
InChIKeyKWPIUWFQVIABTE-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.46
Rot. Bonds4

About 2-[1-(aminomethyl)cyclohexyl]acetic acid;4-hydroxybenzoic acid

2-[1-(aminomethyl)cyclohexyl]acetic acid;4-hydroxybenzoic acid (PubChem CID 22672886) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 2-[1-(aminomethyl)cyclohexyl]acetic acid;4-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[1-(aminomethyl)cyclohexyl]acetic acid;4-hydroxybenzoic acid
PubChem CID22672886
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name2-[1-(aminomethyl)cyclohexyl]acetic acid;4-hydroxybenzoic acid
SMILESNCC1(CC(=O)O)CCCCC1.O=C(O)c1ccc(O)cc1
InChIInChI=1S/C9H17NO2.C7H6O3/c10-7-9(6-8(11)12)4-2-1-3-5-9;8-6-3-1-5(2-4-6)7(9)10/h1-7,10H2,(H,11,12);1-4,8H,(H,9,10)
InChIKeyKWPIUWFQVIABTE-UHFFFAOYSA-N
XLogP2.46
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)cyclohexyl]acetic acid;4-hydroxybenzoic acid?
The IUPAC name of 2-[1-(aminomethyl)cyclohexyl]acetic acid;4-hydroxybenzoic acid (CID 22672886) is 2-[1-(aminomethyl)cyclohexyl]acetic acid;4-hydroxybenzoic acid.
What is the SMILES notation for 2-[1-(aminomethyl)cyclohexyl]acetic acid;4-hydroxybenzoic acid?
The canonical SMILES for 2-[1-(aminomethyl)cyclohexyl]acetic acid;4-hydroxybenzoic acid is NCC1(CC(=O)O)CCCCC1.O=C(O)c1ccc(O)cc1.
What is the InChIKey of 2-[1-(aminomethyl)cyclohexyl]acetic acid;4-hydroxybenzoic acid?
The InChIKey is KWPIUWFQVIABTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2.C7H6O3/c10-7-9(6-8(11)12)4-2-1-3-5-9;8-6-3-1-5(2-4-6)7(9)10/h1-7,10H2,(H,11,12);1-4,8H,(H,9,10).
What are the key properties of 2-[1-(aminomethyl)cyclohexyl]acetic acid;4-hydroxybenzoic acid?
2-[1-(aminomethyl)cyclohexyl]acetic acid;4-hydroxybenzoic acid has a molecular weight of 309.36 g/mol, XLogP of 2.46, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)cyclohexyl]acetic acid;4-hydroxybenzoic acid is sourced from PubChem (CID 22672886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).