4,4-dimethyl-1-(2-methylanilino)cycloheptane-1-carboxylic acid

C17H25NO2 — CID 65085552

IUPAC4,4-dimethyl-1-(2-methylanilino)cycloheptane-1-carboxylic acid
SMILESCc1ccccc1NC1(C(=O)O)CCCC(C)(C)CC1
InChIInChI=1S/C17H25NO2/c1-13-7-4-5-8-14(13)18-17(15(19)20)10-6-9-16(2,3)11-12-17/h4-5,7-8,18H,6,9-12H2,1-3H3,(H,19,20)
InChIKeyNIKOLYSOOZHUAY-UHFFFAOYSA-N
MW275.39 g/mol
LogP4.22
Rot. Bonds3

About 4,4-dimethyl-1-(2-methylanilino)cycloheptane-1-carboxylic acid

4,4-dimethyl-1-(2-methylanilino)cycloheptane-1-carboxylic acid (PubChem CID 65085552) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 4,4-dimethyl-1-(2-methylanilino)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name4,4-dimethyl-1-(2-methylanilino)cycloheptane-1-carboxylic acid
PubChem CID65085552
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name4,4-dimethyl-1-(2-methylanilino)cycloheptane-1-carboxylic acid
SMILESCc1ccccc1NC1(C(=O)O)CCCC(C)(C)CC1
InChIInChI=1S/C17H25NO2/c1-13-7-4-5-8-14(13)18-17(15(19)20)10-6-9-16(2,3)11-12-17/h4-5,7-8,18H,6,9-12H2,1-3H3,(H,19,20)
InChIKeyNIKOLYSOOZHUAY-UHFFFAOYSA-N
XLogP4.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

8-(2-methylanilino)spiro[4.5]decane-8-carboxylic acid
CID 114818360
4-methyl-1-(2-methylanilino)cyclohexane-1-carboxylic acid
CID 60992313
3,3-dimethyl-1-(2-methylanilino)cyclopentane-1-carboxamide
CID 80705798
1-(2-bromoanilino)cyclobutane-1-carboxylic acid
CID 62389463
2,2-dimethyl-1-(2-methylanilino)cyclohexane-1-carboxylic acid
CID 79848111
8-methyl-3-(2-methylanilino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 60992317
1-(2-methylanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid
CID 103563434
1-(2-ethylsulfonylanilino)cyclobutane-1-carboxylic acid
CID 81164243
1-(2-bromoanilino)cyclohexane-1-carboxylic acid
CID 60992832
1-(2-fluoroanilino)cyclooctane-1-carboxylic acid
CID 60993611
1-(2-chloroanilino)cycloheptane-1-carboxylic acid
CID 60990839
2,2-dimethyl-1-(2-methylanilino)cyclopentane-1-carboxamide
CID 79856688

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-(2-methylanilino)cycloheptane-1-carboxylic acid?
The IUPAC name of 4,4-dimethyl-1-(2-methylanilino)cycloheptane-1-carboxylic acid (CID 65085552) is 4,4-dimethyl-1-(2-methylanilino)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 4,4-dimethyl-1-(2-methylanilino)cycloheptane-1-carboxylic acid?
The canonical SMILES for 4,4-dimethyl-1-(2-methylanilino)cycloheptane-1-carboxylic acid is Cc1ccccc1NC1(C(=O)O)CCCC(C)(C)CC1.
What is the InChIKey of 4,4-dimethyl-1-(2-methylanilino)cycloheptane-1-carboxylic acid?
The InChIKey is NIKOLYSOOZHUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-13-7-4-5-8-14(13)18-17(15(19)20)10-6-9-16(2,3)11-12-17/h4-5,7-8,18H,6,9-12H2,1-3H3,(H,19,20).
What are the key properties of 4,4-dimethyl-1-(2-methylanilino)cycloheptane-1-carboxylic acid?
4,4-dimethyl-1-(2-methylanilino)cycloheptane-1-carboxylic acid has a molecular weight of 275.39 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-(2-methylanilino)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 65085552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).