7,7-dimethyl-2-[2-(methylaminomethyl)phenyl]-6,8-dihydro-5H-naphthalene-1-carboxylic acid

C21H25NO2 — CID 130399064

IUPAC7,7-dimethyl-2-[2-(methylaminomethyl)phenyl]-6,8-dihydro-5H-naphthalene-1-carboxylic acid
SMILESCNCc1ccccc1-c1ccc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C21H25NO2/c1-21(2)11-10-14-8-9-17(19(20(23)24)18(14)12-21)16-7-5-4-6-15(16)13-22-3/h4-9,22H,10-13H2,1-3H3,(H,23,24)
InChIKeyRWHJMUNQYXQHJJ-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.29
Rot. Bonds4

About 7,7-dimethyl-2-[2-(methylaminomethyl)phenyl]-6,8-dihydro-5H-naphthalene-1-carboxylic acid

7,7-dimethyl-2-[2-(methylaminomethyl)phenyl]-6,8-dihydro-5H-naphthalene-1-carboxylic acid (PubChem CID 130399064) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 7,7-dimethyl-2-[2-(methylaminomethyl)phenyl]-6,8-dihydro-5H-naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name7,7-dimethyl-2-[2-(methylaminomethyl)phenyl]-6,8-dihydro-5H-naphthalene-1-carboxylic acid
PubChem CID130399064
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name7,7-dimethyl-2-[2-(methylaminomethyl)phenyl]-6,8-dihydro-5H-naphthalene-1-carboxylic acid
SMILESCNCc1ccccc1-c1ccc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C21H25NO2/c1-21(2)11-10-14-8-9-17(19(20(23)24)18(14)12-21)16-7-5-4-6-15(16)13-22-3/h4-9,22H,10-13H2,1-3H3,(H,23,24)
InChIKeyRWHJMUNQYXQHJJ-UHFFFAOYSA-N
XLogP4.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(hydrazinylmethyl)phenyl]-7,7-dimethyl-6,8-dihydro-5H-naphthalene-1-carboxylic acid
CID 130403421
5,5-dimethyl-2-[2-(methylaminomethyl)-6-phenylphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399174
5,5,7,7-tetramethyl-2-[2-(methylaminomethyl)phenyl]-4,6-dihydro-1-benzothiophene-3-carboxylic acid
CID 130399089
5,5-dimethyl-2-[[2-methyl-6-(methylaminomethyl)benzoyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399327
2-[[5-[2-(hydrazinylmethyl)phenyl]-2-pyridinyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403757
2-[5-(3,3-dimethyl-2-oxoazetidin-1-yl)-2-(methylaminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399348
6-methoxy-3-[2-(methylaminomethyl)phenyl]-1H-indene-2-carboxylic acid
CID 160700486
5,5-dimethyl-2-[2-[[methyl(2-phenylethyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399092
3-[2-(aminooxymethyl)phenyl]-7,7-dimethyl-6,8-dihydro-5H-isoquinoline-4-carboxylic acid
CID 130403079
5,5-dimethyl-2-[2-(methylcarbamoyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130398886
[2-[2-(methylaminomethyl)phenyl]phenyl]methanol
CID 70630718
2-[2-[[cyclopropylmethyl(methyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399127

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-[2-(methylaminomethyl)phenyl]-6,8-dihydro-5H-naphthalene-1-carboxylic acid?
The IUPAC name of 7,7-dimethyl-2-[2-(methylaminomethyl)phenyl]-6,8-dihydro-5H-naphthalene-1-carboxylic acid (CID 130399064) is 7,7-dimethyl-2-[2-(methylaminomethyl)phenyl]-6,8-dihydro-5H-naphthalene-1-carboxylic acid.
What is the SMILES notation for 7,7-dimethyl-2-[2-(methylaminomethyl)phenyl]-6,8-dihydro-5H-naphthalene-1-carboxylic acid?
The canonical SMILES for 7,7-dimethyl-2-[2-(methylaminomethyl)phenyl]-6,8-dihydro-5H-naphthalene-1-carboxylic acid is CNCc1ccccc1-c1ccc2c(c1C(=O)O)CC(C)(C)CC2.
What is the InChIKey of 7,7-dimethyl-2-[2-(methylaminomethyl)phenyl]-6,8-dihydro-5H-naphthalene-1-carboxylic acid?
The InChIKey is RWHJMUNQYXQHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-21(2)11-10-14-8-9-17(19(20(23)24)18(14)12-21)16-7-5-4-6-15(16)13-22-3/h4-9,22H,10-13H2,1-3H3,(H,23,24).
What are the key properties of 7,7-dimethyl-2-[2-(methylaminomethyl)phenyl]-6,8-dihydro-5H-naphthalene-1-carboxylic acid?
7,7-dimethyl-2-[2-(methylaminomethyl)phenyl]-6,8-dihydro-5H-naphthalene-1-carboxylic acid has a molecular weight of 323.44 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-[2-(methylaminomethyl)phenyl]-6,8-dihydro-5H-naphthalene-1-carboxylic acid is sourced from PubChem (CID 130399064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).