3-[3-[(1S)-1-(dimethylamino)ethyl]phenyl]-4-methylbenzoic acid

C18H21NO2 — CID 95230720

IUPAC3-[3-[(1S)-1-(dimethylamino)ethyl]phenyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1cccc([C@H](C)N(C)C)c1
InChIInChI=1S/C18H21NO2/c1-12-8-9-16(18(20)21)11-17(12)15-7-5-6-14(10-15)13(2)19(3)4/h5-11,13H,1-4H3,(H,20,21)/t13-/m0/s1
InChIKeySXOOKOKCJGQEGR-ZDUSSCGKSA-N
MW283.37 g/mol
LogP3.98
Rot. Bonds4

About 3-[3-[(1S)-1-(dimethylamino)ethyl]phenyl]-4-methylbenzoic acid

3-[3-[(1S)-1-(dimethylamino)ethyl]phenyl]-4-methylbenzoic acid (PubChem CID 95230720) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 3-[3-[(1S)-1-(dimethylamino)ethyl]phenyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[3-[(1S)-1-(dimethylamino)ethyl]phenyl]-4-methylbenzoic acid
PubChem CID95230720
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name3-[3-[(1S)-1-(dimethylamino)ethyl]phenyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1cccc([C@H](C)N(C)C)c1
InChIInChI=1S/C18H21NO2/c1-12-8-9-16(18(20)21)11-17(12)15-7-5-6-14(10-15)13(2)19(3)4/h5-11,13H,1-4H3,(H,20,21)/t13-/m0/s1
InChIKeySXOOKOKCJGQEGR-ZDUSSCGKSA-N
XLogP3.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 67519519
3-(4-butan-2-ylphenyl)-4-methylbenzoic acid
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CID 175665590
3-(2,5-dimethylphenyl)benzoic acid
CID 39246828
3-[[2-[3-[1-(dimethylamino)ethyl]phenyl]imidazol-1-yl]methyl]benzoic acid
CID 70758433
2-methyl-1-(4-methyl-3-phenylphenyl)propan-1-one
CID 82117119
3-(3,4-diethylphenyl)-4-methylbenzoic acid
CID 115482483
4-methyl-3-(3-propan-2-ylphenyl)aniline
CID 175665580
4-methyl-3-propan-2-ylbenzoic acid
CID 23530580
3-(2-methyl-5-nitrophenyl)benzoic acid
CID 82039488
1-[4-methyl-3-(3-propan-2-yloxyphenyl)phenyl]ethanone
CID 172649649
3-[methyl-[(1S)-1-phenylethyl]amino]-2-phenylquinoxaline-6-carboxylic acid
CID 50991210

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1S)-1-(dimethylamino)ethyl]phenyl]-4-methylbenzoic acid?
The IUPAC name of 3-[3-[(1S)-1-(dimethylamino)ethyl]phenyl]-4-methylbenzoic acid (CID 95230720) is 3-[3-[(1S)-1-(dimethylamino)ethyl]phenyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[3-[(1S)-1-(dimethylamino)ethyl]phenyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[3-[(1S)-1-(dimethylamino)ethyl]phenyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1-c1cccc([C@H](C)N(C)C)c1.
What is the InChIKey of 3-[3-[(1S)-1-(dimethylamino)ethyl]phenyl]-4-methylbenzoic acid?
The InChIKey is SXOOKOKCJGQEGR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21NO2/c1-12-8-9-16(18(20)21)11-17(12)15-7-5-6-14(10-15)13(2)19(3)4/h5-11,13H,1-4H3,(H,20,21)/t13-/m0/s1.
What are the key properties of 3-[3-[(1S)-1-(dimethylamino)ethyl]phenyl]-4-methylbenzoic acid?
3-[3-[(1S)-1-(dimethylamino)ethyl]phenyl]-4-methylbenzoic acid has a molecular weight of 283.37 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1S)-1-(dimethylamino)ethyl]phenyl]-4-methylbenzoic acid is sourced from PubChem (CID 95230720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).