3-methyl-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)benzoic acid

C18H19NO2 — CID 63526781

IUPAC3-methyl-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)benzoic acid
SMILESCc1cc(C(=O)O)ccc1Nc1cccc2c1CCCC2
InChIInChI=1S/C18H19NO2/c1-12-11-14(18(20)21)9-10-16(12)19-17-8-4-6-13-5-2-3-7-15(13)17/h4,6,8-11,19H,2-3,5,7H2,1H3,(H,20,21)
InChIKeyHMZYRYYFIRFUSV-UHFFFAOYSA-N
MW281.36 g/mol
LogP4.32
Rot. Bonds3

About 3-methyl-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)benzoic acid

3-methyl-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)benzoic acid (PubChem CID 63526781) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-methyl-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)benzoic acid.

Molecular Properties

Compound Name3-methyl-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)benzoic acid
PubChem CID63526781
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name3-methyl-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)benzoic acid
SMILESCc1cc(C(=O)O)ccc1Nc1cccc2c1CCCC2
InChIInChI=1S/C18H19NO2/c1-12-11-14(18(20)21)9-10-16(12)19-17-8-4-6-13-5-2-3-7-15(13)17/h4,6,8-11,19H,2-3,5,7H2,1H3,(H,20,21)
InChIKeyHMZYRYYFIRFUSV-UHFFFAOYSA-N
XLogP4.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,4-dimethylanilino)-3-methylbenzoic acid
CID 55225092
4-(2,6-dichloroanilino)-3-methylbenzoic acid
CID 65498818
3-methyl-5-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1,2-thiazole-4-carboxylic acid
CID 79402435
2-chloro-5-methyl-4-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzene-1,4-diamine
CID 115554482
3-methyl-4-(2-propylanilino)benzoic acid
CID 63537008
ethane;N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 178170556
4-[2-(methoxymethyl)anilino]-3-methylbenzoic acid
CID 63212427
4-(3,4-dimethylanilino)-3-methylbenzoic acid
CID 63538637
4-(2,5-difluoroanilino)-3-methylbenzoic acid
CID 63212505
1-tert-butyl-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 5016526
2-amino-5-(5,6,7,8-tetrahydronaphthalen-1-ylamino)benzamide
CID 61305411
5-methyl-4-[(5,6,7,8-tetrahydronaphthalen-1-ylamino)methyl]thiophene-2-carboxylic acid
CID 103232450

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)benzoic acid?
The IUPAC name of 3-methyl-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)benzoic acid (CID 63526781) is 3-methyl-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)benzoic acid.
What is the SMILES notation for 3-methyl-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)benzoic acid?
The canonical SMILES for 3-methyl-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)benzoic acid is Cc1cc(C(=O)O)ccc1Nc1cccc2c1CCCC2.
What is the InChIKey of 3-methyl-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)benzoic acid?
The InChIKey is HMZYRYYFIRFUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-12-11-14(18(20)21)9-10-16(12)19-17-8-4-6-13-5-2-3-7-15(13)17/h4,6,8-11,19H,2-3,5,7H2,1H3,(H,20,21).
What are the key properties of 3-methyl-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)benzoic acid?
3-methyl-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)benzoic acid has a molecular weight of 281.36 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)benzoic acid is sourced from PubChem (CID 63526781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).