2-[methyl-[(4-methylphenyl)methyl]amino]cycloheptane-1-carboxylic acid

C17H25NO2 — CID 63067382

IUPAC2-[methyl-[(4-methylphenyl)methyl]amino]cycloheptane-1-carboxylic acid
SMILESCc1ccc(CN(C)C2CCCCCC2C(=O)O)cc1
InChIInChI=1S/C17H25NO2/c1-13-8-10-14(11-9-13)12-18(2)16-7-5-3-4-6-15(16)17(19)20/h8-11,15-16H,3-7,12H2,1-2H3,(H,19,20)
InChIKeyCMRPGWLXQGWCCL-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.46
Rot. Bonds4

About 2-[methyl-[(4-methylphenyl)methyl]amino]cycloheptane-1-carboxylic acid

2-[methyl-[(4-methylphenyl)methyl]amino]cycloheptane-1-carboxylic acid (PubChem CID 63067382) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 2-[methyl-[(4-methylphenyl)methyl]amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-[methyl-[(4-methylphenyl)methyl]amino]cycloheptane-1-carboxylic acid
PubChem CID63067382
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name2-[methyl-[(4-methylphenyl)methyl]amino]cycloheptane-1-carboxylic acid
SMILESCc1ccc(CN(C)C2CCCCCC2C(=O)O)cc1
InChIInChI=1S/C17H25NO2/c1-13-8-10-14(11-9-13)12-18(2)16-7-5-3-4-6-15(16)17(19)20/h8-11,15-16H,3-7,12H2,1-2H3,(H,19,20)
InChIKeyCMRPGWLXQGWCCL-UHFFFAOYSA-N
XLogP3.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(4-methylphenyl)methyl]amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 2-[methyl-[(4-methylphenyl)methyl]amino]cycloheptane-1-carboxylic acid (CID 63067382) is 2-[methyl-[(4-methylphenyl)methyl]amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-[methyl-[(4-methylphenyl)methyl]amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 2-[methyl-[(4-methylphenyl)methyl]amino]cycloheptane-1-carboxylic acid is Cc1ccc(CN(C)C2CCCCCC2C(=O)O)cc1.
What is the InChIKey of 2-[methyl-[(4-methylphenyl)methyl]amino]cycloheptane-1-carboxylic acid?
The InChIKey is CMRPGWLXQGWCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-13-8-10-14(11-9-13)12-18(2)16-7-5-3-4-6-15(16)17(19)20/h8-11,15-16H,3-7,12H2,1-2H3,(H,19,20).
What are the key properties of 2-[methyl-[(4-methylphenyl)methyl]amino]cycloheptane-1-carboxylic acid?
2-[methyl-[(4-methylphenyl)methyl]amino]cycloheptane-1-carboxylic acid has a molecular weight of 275.39 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(4-methylphenyl)methyl]amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 63067382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).