3-[4-bromo-2-[methyl-(4-methylcyclohexyl)amino]phenyl]prop-2-enoic acid

C17H22BrNO2 — CID 76997910

IUPAC3-[4-bromo-2-[methyl-(4-methylcyclohexyl)amino]phenyl]prop-2-enoic acid
SMILESCC1CCC(N(C)c2cc(Br)ccc2C=CC(=O)O)CC1
InChIInChI=1S/C17H22BrNO2/c1-12-3-8-15(9-4-12)19(2)16-11-14(18)7-5-13(16)6-10-17(20)21/h5-7,10-12,15H,3-4,8-9H2,1-2H3,(H,20,21)
InChIKeyGLWLBRWBQPTOEC-UHFFFAOYSA-N
MW352.27 g/mol
LogP4.56
Rot. Bonds4

About 3-[4-bromo-2-[methyl-(4-methylcyclohexyl)amino]phenyl]prop-2-enoic acid

3-[4-bromo-2-[methyl-(4-methylcyclohexyl)amino]phenyl]prop-2-enoic acid (PubChem CID 76997910) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is 3-[4-bromo-2-[methyl-(4-methylcyclohexyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-bromo-2-[methyl-(4-methylcyclohexyl)amino]phenyl]prop-2-enoic acid
PubChem CID76997910
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Name3-[4-bromo-2-[methyl-(4-methylcyclohexyl)amino]phenyl]prop-2-enoic acid
SMILESCC1CCC(N(C)c2cc(Br)ccc2C=CC(=O)O)CC1
InChIInChI=1S/C17H22BrNO2/c1-12-3-8-15(9-4-12)19(2)16-11-14(18)7-5-13(16)6-10-17(20)21/h5-7,10-12,15H,3-4,8-9H2,1-2H3,(H,20,21)
InChIKeyGLWLBRWBQPTOEC-UHFFFAOYSA-N
XLogP4.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-bromo-2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enoic acid
CID 76946389
(E)-3-[2-[cyclopropyl(methyl)amino]phenyl]prop-2-enoic acid
CID 43265191
(E)-3-[4-bromo-2-[cyclobutylmethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 62859731
(E)-3-[4-[cyclopropyl(methyl)amino]-2-methylphenyl]prop-2-enoic acid
CID 55038436
3-[2-[(4-ethylcyclohexyl)-methylamino]phenyl]prop-2-enoic acid
CID 77000107
1-[4-bromo-2-[cyclopropyl(methyl)amino]phenyl]ethanone
CID 82966870
3-[2-[bis(2-amino-2-oxoethyl)amino]-4-bromophenyl]prop-2-enoic acid
CID 76977943
(E)-3-[2-[bis(cyanomethyl)amino]-4-bromophenyl]prop-2-enoic acid
CID 43364791
3-(4-bromo-2-hydroxyphenyl)prop-2-enoic acid
CID 169461099
(E)-3-[4-bromo-2-[methyl(pyridin-2-ylmethyl)amino]phenyl]prop-2-enoic acid
CID 43565254
3-[4-bromo-2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid
CID 76910035
5-bromo-2-[(cyclopropylamino)methyl]-N-methyl-N-(4-methylcyclohexyl)aniline
CID 63551172

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-[methyl-(4-methylcyclohexyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-bromo-2-[methyl-(4-methylcyclohexyl)amino]phenyl]prop-2-enoic acid (CID 76997910) is 3-[4-bromo-2-[methyl-(4-methylcyclohexyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-bromo-2-[methyl-(4-methylcyclohexyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-bromo-2-[methyl-(4-methylcyclohexyl)amino]phenyl]prop-2-enoic acid is CC1CCC(N(C)c2cc(Br)ccc2C=CC(=O)O)CC1.
What is the InChIKey of 3-[4-bromo-2-[methyl-(4-methylcyclohexyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is GLWLBRWBQPTOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-12-3-8-15(9-4-12)19(2)16-11-14(18)7-5-13(16)6-10-17(20)21/h5-7,10-12,15H,3-4,8-9H2,1-2H3,(H,20,21).
What are the key properties of 3-[4-bromo-2-[methyl-(4-methylcyclohexyl)amino]phenyl]prop-2-enoic acid?
3-[4-bromo-2-[methyl-(4-methylcyclohexyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 352.27 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-[methyl-(4-methylcyclohexyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76997910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).