2-bromo-4-[(3-hydroxycyclobutyl)methylamino]benzoic acid

C12H14BrNO3 — CID 107282162

IUPAC2-bromo-4-[(3-hydroxycyclobutyl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCC2CC(O)C2)cc1Br
InChIInChI=1S/C12H14BrNO3/c13-11-5-8(1-2-10(11)12(16)17)14-6-7-3-9(15)4-7/h1-2,5,7,9,14-15H,3-4,6H2,(H,16,17)
InChIKeyKFQCYEOTPHDHSU-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.33
Rot. Bonds4

About 2-bromo-4-[(3-hydroxycyclobutyl)methylamino]benzoic acid

2-bromo-4-[(3-hydroxycyclobutyl)methylamino]benzoic acid (PubChem CID 107282162) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 2-bromo-4-[(3-hydroxycyclobutyl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-bromo-4-[(3-hydroxycyclobutyl)methylamino]benzoic acid
PubChem CID107282162
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name2-bromo-4-[(3-hydroxycyclobutyl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCC2CC(O)C2)cc1Br
InChIInChI=1S/C12H14BrNO3/c13-11-5-8(1-2-10(11)12(16)17)14-6-7-3-9(15)4-7/h1-2,5,7,9,14-15H,3-4,6H2,(H,16,17)
InChIKeyKFQCYEOTPHDHSU-UHFFFAOYSA-N
XLogP2.33
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-[(3-hydroxycyclopentyl)methylamino]benzoic acid
CID 106137573
2-bromo-4-(2-cyclohexylethylamino)benzoic acid
CID 107281741
4-[(3-hydroxycyclohexyl)methylamino]-2-methylbenzoic acid
CID 106136559
2-bromo-4-(2-cyclopropylpropylamino)benzoic acid
CID 107282287
2-chloro-4-[(4-hydroxycyclohexyl)methylamino]benzoic acid
CID 106137645
4-(benzylamino)-2-bromobenzoic acid
CID 107281682
2-bromo-4-(2,2-dimethylbutylamino)benzoic acid
CID 107282368
2-bromo-4-hydrazinylbenzoic acid
CID 119017518
2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid
CID 106178629
2-bromo-4-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid
CID 107281842
2-bromo-4-[(3,4-dimethylcyclohexyl)amino]benzoic acid
CID 107282136
3-[(4-fluoroanilino)methyl]cyclobutan-1-ol
CID 126794071

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(3-hydroxycyclobutyl)methylamino]benzoic acid?
The IUPAC name of 2-bromo-4-[(3-hydroxycyclobutyl)methylamino]benzoic acid (CID 107282162) is 2-bromo-4-[(3-hydroxycyclobutyl)methylamino]benzoic acid.
What is the SMILES notation for 2-bromo-4-[(3-hydroxycyclobutyl)methylamino]benzoic acid?
The canonical SMILES for 2-bromo-4-[(3-hydroxycyclobutyl)methylamino]benzoic acid is O=C(O)c1ccc(NCC2CC(O)C2)cc1Br.
What is the InChIKey of 2-bromo-4-[(3-hydroxycyclobutyl)methylamino]benzoic acid?
The InChIKey is KFQCYEOTPHDHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c13-11-5-8(1-2-10(11)12(16)17)14-6-7-3-9(15)4-7/h1-2,5,7,9,14-15H,3-4,6H2,(H,16,17).
What are the key properties of 2-bromo-4-[(3-hydroxycyclobutyl)methylamino]benzoic acid?
2-bromo-4-[(3-hydroxycyclobutyl)methylamino]benzoic acid has a molecular weight of 300.15 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(3-hydroxycyclobutyl)methylamino]benzoic acid is sourced from PubChem (CID 107282162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).