1-[[(3-methoxyphenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid

C17H25NO3 — CID 62269993

IUPAC1-[[(3-methoxyphenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1cccc(CN(C)CC2(C(=O)O)CCCCC2)c1
InChIInChI=1S/C17H25NO3/c1-18(12-14-7-6-8-15(11-14)21-2)13-17(16(19)20)9-4-3-5-10-17/h6-8,11H,3-5,9-10,12-13H2,1-2H3,(H,19,20)
InChIKeyAAMHBGCGTVNUCW-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.16
Rot. Bonds6

About 1-[[(3-methoxyphenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid

1-[[(3-methoxyphenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 62269993) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-[[(3-methoxyphenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3-methoxyphenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID62269993
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name1-[[(3-methoxyphenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1cccc(CN(C)CC2(C(=O)O)CCCCC2)c1
InChIInChI=1S/C17H25NO3/c1-18(12-14-7-6-8-15(11-14)21-2)13-17(16(19)20)9-4-3-5-10-17/h6-8,11H,3-5,9-10,12-13H2,1-2H3,(H,19,20)
InChIKeyAAMHBGCGTVNUCW-UHFFFAOYSA-N
XLogP3.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-methoxyphenyl)methyl]cyclooctane-1-carboxylic acid
CID 80611133
1-(3-methoxyphenyl)-N-methyl-N-[[1-(methylaminomethyl)cyclopentyl]methyl]methanamine
CID 62270444
4-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxane-4-carboxylic acid
CID 62390142
1-[[(4-fluorophenyl)methyl-methylamino]methyl]cyclopentane-1-carboxylic acid
CID 62270527
1-[(3-methoxyphenyl)methyl]cyclohexane-1-carboxamide
CID 69477572
4-[[(3-methoxyphenyl)methyl-methylamino]methyl]oxan-4-ol
CID 115746890
4-[[(3-methoxyphenyl)methyl-methylamino]methyl]piperidin-4-ol
CID 62221334
2-(1-aminocyclohexyl)-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 64684867
4-[(3-methoxyphenyl)methyl-methylamino]butan-2-one
CID 60648128
1-(3-methoxyphenyl)-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine
CID 55164971
3-[(3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 63140807
5-[(3-methoxyphenyl)methyl-methylamino]pentanoic acid
CID 61417598

Frequently Asked Questions

What is the IUPAC name of 1-[[(3-methoxyphenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(3-methoxyphenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid (CID 62269993) is 1-[[(3-methoxyphenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3-methoxyphenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(3-methoxyphenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid is COc1cccc(CN(C)CC2(C(=O)O)CCCCC2)c1.
What is the InChIKey of 1-[[(3-methoxyphenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is AAMHBGCGTVNUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-18(12-14-7-6-8-15(11-14)21-2)13-17(16(19)20)9-4-3-5-10-17/h6-8,11H,3-5,9-10,12-13H2,1-2H3,(H,19,20).
What are the key properties of 1-[[(3-methoxyphenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid?
1-[[(3-methoxyphenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3-methoxyphenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 62269993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).