3-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzoic acid

C17H16BrNO2 — CID 82789255

IUPAC3-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzoic acid
SMILESO=C(O)c1ccc(NC2CCCc3ccccc32)c(Br)c1
InChIInChI=1S/C17H16BrNO2/c18-14-10-12(17(20)21)8-9-16(14)19-15-7-3-5-11-4-1-2-6-13(11)15/h1-2,4,6,8-10,15,19H,3,5,7H2,(H,20,21)
InChIKeyOPYAQQIWMYJXBP-UHFFFAOYSA-N
MW346.22 g/mol
LogP4.64
Rot. Bonds3

About 3-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzoic acid

3-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzoic acid (PubChem CID 82789255) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is 3-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzoic acid
PubChem CID82789255
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name3-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzoic acid
SMILESO=C(O)c1ccc(NC2CCCc3ccccc32)c(Br)c1
InChIInChI=1S/C17H16BrNO2/c18-14-10-12(17(20)21)8-9-16(14)19-15-7-3-5-11-4-1-2-6-13(11)15/h1-2,4,6,8-10,15,19H,3,5,7H2,(H,20,21)
InChIKeyOPYAQQIWMYJXBP-UHFFFAOYSA-N
XLogP4.64
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-bromo-4-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43742304
3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzamide
CID 7810315
4-bromo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 2450710
N-(2-bromo-4-fluorophenyl)-2,3-dihydro-1H-inden-1-amine
CID 43119403
N-(2-bromo-4-chlorophenyl)-2,3-dihydro-1H-inden-1-amine
CID 81263302
4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzamide
CID 43178184
4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-3-bromobenzoic acid
CID 66395314
5-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzenecarbothioamide
CID 114891692
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]naphthalene-2-carboxamide
CID 7688440
2-bromo-3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzonitrile
CID 107533583
2-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzoic acid
CID 115485174
(1S)-N-(2-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 7410620

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzoic acid?
The IUPAC name of 3-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzoic acid (CID 82789255) is 3-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzoic acid.
What is the SMILES notation for 3-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzoic acid?
The canonical SMILES for 3-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzoic acid is O=C(O)c1ccc(NC2CCCc3ccccc32)c(Br)c1.
What is the InChIKey of 3-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzoic acid?
The InChIKey is OPYAQQIWMYJXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c18-14-10-12(17(20)21)8-9-16(14)19-15-7-3-5-11-4-1-2-6-13(11)15/h1-2,4,6,8-10,15,19H,3,5,7H2,(H,20,21).
What are the key properties of 3-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzoic acid?
3-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzoic acid has a molecular weight of 346.22 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzoic acid is sourced from PubChem (CID 82789255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).