(E)-3-[4-[cyclopropyl(methyl)amino]-2-methylphenyl]prop-2-enoic acid

C14H17NO2 — CID 55038436

IUPAC(E)-3-[4-[cyclopropyl(methyl)amino]-2-methylphenyl]prop-2-enoic acid
SMILESCc1cc(N(C)C2CC2)ccc1/C=C/C(=O)O
InChIInChI=1S/C14H17NO2/c1-10-9-13(15(2)12-6-7-12)5-3-11(10)4-8-14(16)17/h3-5,8-9,12H,6-7H2,1-2H3,(H,16,17)/b8-4+
InChIKeyXJUXKYFAOIKIQQ-XBXARRHUSA-N
MW231.30 g/mol
LogP2.69
Rot. Bonds4

About (E)-3-[4-[cyclopropyl(methyl)amino]-2-methylphenyl]prop-2-enoic acid

(E)-3-[4-[cyclopropyl(methyl)amino]-2-methylphenyl]prop-2-enoic acid (PubChem CID 55038436) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is (E)-3-[4-[cyclopropyl(methyl)amino]-2-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[cyclopropyl(methyl)amino]-2-methylphenyl]prop-2-enoic acid
PubChem CID55038436
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name(E)-3-[4-[cyclopropyl(methyl)amino]-2-methylphenyl]prop-2-enoic acid
SMILESCc1cc(N(C)C2CC2)ccc1/C=C/C(=O)O
InChIInChI=1S/C14H17NO2/c1-10-9-13(15(2)12-6-7-12)5-3-11(10)4-8-14(16)17/h3-5,8-9,12H,6-7H2,1-2H3,(H,16,17)/b8-4+
InChIKeyXJUXKYFAOIKIQQ-XBXARRHUSA-N
XLogP2.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[2-cyanoethyl(cyclopropyl)amino]-2-methylphenyl]prop-2-enoic acid
CID 76936639
3-[4-(4-fluoro-N-methylanilino)-2-methylphenyl]prop-2-enoic acid
CID 76936642
(E)-3-[4-[1-(dimethylamino)propan-2-yl-ethylamino]-2-methylphenyl]prop-2-enoic acid
CID 103190096
3-[4-bromo-2-[methyl-(4-methylcyclohexyl)amino]phenyl]prop-2-enoic acid
CID 76997910
(E)-3-[2-[cyclopropyl(methyl)amino]phenyl]prop-2-enoic acid
CID 43265191
(E)-3-[4-[bis(cyanomethyl)amino]-2-methylphenyl]prop-2-enoic acid
CID 55039098
3-[4-[2-(dimethylamino)ethyl-propylamino]-2-methylphenyl]prop-2-enoic acid
CID 76936641
4-[(E)-2-carboxyethenyl]-3-methylphenolate
CID 54694662
(E)-3-(4-iodo-2-methylphenyl)prop-2-enoic acid
CID 69072745
3-[2-methyl-4-[methyl(propan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76907056
(E)-3-[4-(cyclopropanecarbonylamino)-2-methylphenyl]prop-2-enoic acid
CID 94230826
3-(4-formyl-2-methylphenyl)prop-2-enoic acid
CID 169460435

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[cyclopropyl(methyl)amino]-2-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[cyclopropyl(methyl)amino]-2-methylphenyl]prop-2-enoic acid (CID 55038436) is (E)-3-[4-[cyclopropyl(methyl)amino]-2-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[cyclopropyl(methyl)amino]-2-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[cyclopropyl(methyl)amino]-2-methylphenyl]prop-2-enoic acid is Cc1cc(N(C)C2CC2)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-[cyclopropyl(methyl)amino]-2-methylphenyl]prop-2-enoic acid?
The InChIKey is XJUXKYFAOIKIQQ-XBXARRHUSA-N. The full InChI is InChI=1S/C14H17NO2/c1-10-9-13(15(2)12-6-7-12)5-3-11(10)4-8-14(16)17/h3-5,8-9,12H,6-7H2,1-2H3,(H,16,17)/b8-4+.
What are the key properties of (E)-3-[4-[cyclopropyl(methyl)amino]-2-methylphenyl]prop-2-enoic acid?
(E)-3-[4-[cyclopropyl(methyl)amino]-2-methylphenyl]prop-2-enoic acid has a molecular weight of 231.30 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[cyclopropyl(methyl)amino]-2-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 55038436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).