4-bromo-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid

C12H14BrNO3 — CID 114907469

IUPAC4-bromo-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(Br)cc1NCC1(CO)CC1
InChIInChI=1S/C12H14BrNO3/c13-8-1-2-9(11(16)17)10(5-8)14-6-12(7-15)3-4-12/h1-2,5,14-15H,3-4,6-7H2,(H,16,17)
InChIKeyMZEYDFQUCYPERM-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.33
Rot. Bonds5

About 4-bromo-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid

4-bromo-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid (PubChem CID 114907469) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 4-bromo-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid
PubChem CID114907469
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name4-bromo-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(Br)cc1NCC1(CO)CC1
InChIInChI=1S/C12H14BrNO3/c13-8-1-2-9(11(16)17)10(5-8)14-6-12(7-15)3-4-12/h1-2,5,14-15H,3-4,6-7H2,(H,16,17)
InChIKeyMZEYDFQUCYPERM-UHFFFAOYSA-N
XLogP2.33
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
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

4-bromo-2-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 114907382
4-bromo-2-[(1-methylcyclohexyl)methylamino]benzoic acid
CID 114095147
2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-4-nitrobenzoic acid
CID 113313321
[1-[(2-amino-5-bromoanilino)methyl]cyclopentyl]methanol
CID 115358053
2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-methoxybenzoic acid
CID 103968378
2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid
CID 107540461
4-bromo-2-(3-methylbut-2-enylamino)benzoic acid
CID 56648168
4-bromo-2-(2,2,2-trifluoroethylamino)benzoic acid
CID 114907208
2-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid
CID 115455535
4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-methylbenzoic acid
CID 115455537
4-bromo-2-(2-cyclopropylethylamino)benzoic acid
CID 114907421
2,3-difluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid
CID 103967280

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid?
The IUPAC name of 4-bromo-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid (CID 114907469) is 4-bromo-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid?
The canonical SMILES for 4-bromo-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid is O=C(O)c1ccc(Br)cc1NCC1(CO)CC1.
What is the InChIKey of 4-bromo-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid?
The InChIKey is MZEYDFQUCYPERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c13-8-1-2-9(11(16)17)10(5-8)14-6-12(7-15)3-4-12/h1-2,5,14-15H,3-4,6-7H2,(H,16,17).
What are the key properties of 4-bromo-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid?
4-bromo-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid has a molecular weight of 300.15 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid is sourced from PubChem (CID 114907469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).