2-[1-(azaniumylmethyl)cyclohexyl]acetate;3-hydroxybenzoic acid

C16H23NO5 — CID 139146822

IUPAC2-[1-(azaniumylmethyl)cyclohexyl]acetate;3-hydroxybenzoic acid
SMILESO=C(O)c1cccc(O)c1.[NH3+]CC1(CC(=O)[O-])CCCCC1
InChIInChI=1S/C9H17NO2.C7H6O3/c10-7-9(6-8(11)12)4-2-1-3-5-9;8-6-3-1-2-5(4-6)7(9)10/h1-7,10H2,(H,11,12);1-4,8H,(H,9,10)
InChIKeyBDBAHSIHOFGGMP-UHFFFAOYSA-N
MW309.36 g/mol
LogP0.41
Rot. Bonds4

About 2-[1-(azaniumylmethyl)cyclohexyl]acetate;3-hydroxybenzoic acid

2-[1-(azaniumylmethyl)cyclohexyl]acetate;3-hydroxybenzoic acid (PubChem CID 139146822) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 2-[1-(azaniumylmethyl)cyclohexyl]acetate;3-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[1-(azaniumylmethyl)cyclohexyl]acetate;3-hydroxybenzoic acid
PubChem CID139146822
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name2-[1-(azaniumylmethyl)cyclohexyl]acetate;3-hydroxybenzoic acid
SMILESO=C(O)c1cccc(O)c1.[NH3+]CC1(CC(=O)[O-])CCCCC1
InChIInChI=1S/C9H17NO2.C7H6O3/c10-7-9(6-8(11)12)4-2-1-3-5-9;8-6-3-1-2-5(4-6)7(9)10/h1-7,10H2,(H,11,12);1-4,8H,(H,9,10)
InChIKeyBDBAHSIHOFGGMP-UHFFFAOYSA-N
XLogP0.41
TPSA125.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Ethanone, 2-amino-1-(3-hydroxyphenyl)-
CID 3021590
Benzenemethanamine, alpha-phenyl-, 3-hydroxybenzoate
CID 3075100
3-Amino-3-(3-fluorophenyl)-1-(3-hydroxyphenyl)-2,2-dimethylpropan-1-one
CID 149889714
3-Carboxyphenolate;2-(4-hydroxyphenyl)ethylazanium
CID 139064102
2-(4-Hydroxyphenyl)ethylazanium;4-methylbenzoate
CID 139064108
N,N-Dimethylethane-1,2-diaminium bis(3-hydroxybenzoate)
CID 139082244
(e)-4-Amino-3-(4'-(3-(4-hydroxyphenyl)acryloyl)-[1,1'-biphenyl]-4-yl)butanoic acid
CID 177896282
2-(Aminomethyl)-2-(3-fluorophenyl)-3-(3-hydroxyphenyl)propanoic acid
CID 106490474
2-(Aminomethyl)-2-(2-fluorophenyl)-3-(3-hydroxyphenyl)propanoic acid
CID 106490632
2-(Aminomethyl)-2-(4-fluorophenyl)-3-(3-hydroxyphenyl)propanoic acid
CID 106490964
Dodecan-1-amine;3-hydroxybenzoic acid
CID 18690731
2-[1-(Aminomethyl)cyclohexyl]acetic acid;4-hydroxybenzoic acid
CID 22672886

Frequently Asked Questions

What is the IUPAC name of 2-[1-(azaniumylmethyl)cyclohexyl]acetate;3-hydroxybenzoic acid?
The IUPAC name of 2-[1-(azaniumylmethyl)cyclohexyl]acetate;3-hydroxybenzoic acid (CID 139146822) is 2-[1-(azaniumylmethyl)cyclohexyl]acetate;3-hydroxybenzoic acid.
What is the SMILES notation for 2-[1-(azaniumylmethyl)cyclohexyl]acetate;3-hydroxybenzoic acid?
The canonical SMILES for 2-[1-(azaniumylmethyl)cyclohexyl]acetate;3-hydroxybenzoic acid is O=C(O)c1cccc(O)c1.[NH3+]CC1(CC(=O)[O-])CCCCC1.
What is the InChIKey of 2-[1-(azaniumylmethyl)cyclohexyl]acetate;3-hydroxybenzoic acid?
The InChIKey is BDBAHSIHOFGGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2.C7H6O3/c10-7-9(6-8(11)12)4-2-1-3-5-9;8-6-3-1-2-5(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-(azaniumylmethyl)cyclohexyl]acetate;3-hydroxybenzoic acid?
2-[1-(azaniumylmethyl)cyclohexyl]acetate;3-hydroxybenzoic acid has a molecular weight of 309.36 g/mol, XLogP of 0.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(azaniumylmethyl)cyclohexyl]acetate;3-hydroxybenzoic acid is sourced from PubChem (CID 139146822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).