1-(aminomethyl)-4-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid

C16H21NO4 — CID 66719016

IUPAC1-(aminomethyl)-4-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid
SMILESCOc1ccc(C(=O)C2CCC(CN)(C(=O)O)CC2)cc1
InChIInChI=1S/C16H21NO4/c1-21-13-4-2-11(3-5-13)14(18)12-6-8-16(10-17,9-7-12)15(19)20/h2-5,12H,6-10,17H2,1H3,(H,19,20)
InChIKeyBMDVMNJDTLFCNA-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.10
Rot. Bonds5

About 1-(aminomethyl)-4-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid

1-(aminomethyl)-4-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid (PubChem CID 66719016) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-(aminomethyl)-4-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(aminomethyl)-4-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid
PubChem CID66719016
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-(aminomethyl)-4-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid
SMILESCOc1ccc(C(=O)C2CCC(CN)(C(=O)O)CC2)cc1
InChIInChI=1S/C16H21NO4/c1-21-13-4-2-11(3-5-13)14(18)12-6-8-16(10-17,9-7-12)15(19)20/h2-5,12H,6-10,17H2,1H3,(H,19,20)
InChIKeyBMDVMNJDTLFCNA-UHFFFAOYSA-N
XLogP2.10
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(aminomethyl)-4-methylcyclohexyl]-(4-methoxyphenyl)methanone
CID 116604118
[1-[4-(aminomethyl)benzoyl]piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 119276704
(4-butylcyclohexyl)-(4-methoxyphenyl)methanone
CID 43160491
[1-(aminomethyl)cyclopentyl]-(3,5-dimethoxyphenyl)methanone
CID 116600946
(3,5-dimethylcyclohexyl)-(4-methoxyphenyl)methanone
CID 64729483
1-[(4-methoxyphenyl)methyl]cyclohexane-1-carboxylic acid
CID 22660130
[1-(aminomethyl)cycloheptyl]-(3,5-dimethoxyphenyl)methanone
CID 116602135
(4-methoxyphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 79913550
phenyl 4-(4-methoxybenzoyl)piperidine-1-carboxylate
CID 110394064
1-[2-(4-methoxyphenyl)ethyl]-3-methylcyclopentane-1-carboxylic acid
CID 79428861
[1-(aminomethyl)-4-methylcyclohexyl]-naphthalen-2-ylmethanone
CID 116604104
4-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]cyclohexane-1-carboxylic acid
CID 102879847

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-4-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(aminomethyl)-4-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid (CID 66719016) is 1-(aminomethyl)-4-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(aminomethyl)-4-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(aminomethyl)-4-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid is COc1ccc(C(=O)C2CCC(CN)(C(=O)O)CC2)cc1.
What is the InChIKey of 1-(aminomethyl)-4-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid?
The InChIKey is BMDVMNJDTLFCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-21-13-4-2-11(3-5-13)14(18)12-6-8-16(10-17,9-7-12)15(19)20/h2-5,12H,6-10,17H2,1H3,(H,19,20).
What are the key properties of 1-(aminomethyl)-4-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid?
1-(aminomethyl)-4-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-4-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66719016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).