4-[(5-bromo-2-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid

C15H20BrNO3 — CID 106499151

IUPAC4-[(5-bromo-2-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCc1ccc(Br)cc1NCC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C15H20BrNO3/c1-10-2-3-12(16)8-13(10)17-9-15(20)6-4-11(5-7-15)14(18)19/h2-3,8,11,17,20H,4-7,9H2,1H3,(H,18,19)
InChIKeyFLOCMFHNLHUJIB-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.18
Rot. Bonds4

About 4-[(5-bromo-2-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid

4-[(5-bromo-2-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 106499151) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 4-[(5-bromo-2-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(5-bromo-2-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID106499151
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name4-[(5-bromo-2-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCc1ccc(Br)cc1NCC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C15H20BrNO3/c1-10-2-3-12(16)8-13(10)17-9-15(20)6-4-11(5-7-15)14(18)19/h2-3,8,11,17,20H,4-7,9H2,1H3,(H,18,19)
InChIKeyFLOCMFHNLHUJIB-UHFFFAOYSA-N
XLogP3.18
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,5-dibromoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499273
4-[(2,5-dimethylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499023
4-[(2,5-difluoro-4-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499906
1-(5-bromo-2-methylphenyl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111103612
4-[(3-bromo-4-fluoroanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499815
4-[(2-fluoro-6-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499820
4-[(2-chloro-4-iodoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 107607106
4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499581
N-[(1-aminocyclopropyl)methyl]-5-bromo-2-methylaniline
CID 115256437
4-[(2-cyanoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499005
methyl 1-[(5-bromo-2-methylanilino)methyl]cyclobutane-1-carboxylate
CID 115247224
4-hydroxy-4-[(4-methoxyanilino)methyl]cyclohexane-1-carboxylic acid
CID 106499024

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(5-bromo-2-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 106499151) is 4-[(5-bromo-2-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(5-bromo-2-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(5-bromo-2-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid is Cc1ccc(Br)cc1NCC1(O)CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(5-bromo-2-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is FLOCMFHNLHUJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-10-2-3-12(16)8-13(10)17-9-15(20)6-4-11(5-7-15)14(18)19/h2-3,8,11,17,20H,4-7,9H2,1H3,(H,18,19).
What are the key properties of 4-[(5-bromo-2-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[(5-bromo-2-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 342.23 g/mol, XLogP of 3.18, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 106499151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).