3-[4-chloro-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid

C14H18ClNO2 — CID 82319693

IUPAC3-[4-chloro-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid
SMILESC=C(C)CN(CC(C)C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO2/c1-10(2)8-16(9-11(3)14(17)18)13-6-4-12(15)5-7-13/h4-7,11H,1,8-9H2,2-3H3,(H,17,18)
InChIKeySXHDYTCQADYARN-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.44
Rot. Bonds6

About 3-[4-chloro-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid

3-[4-chloro-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid (PubChem CID 82319693) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 3-[4-chloro-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-chloro-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid
PubChem CID82319693
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name3-[4-chloro-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid
SMILESC=C(C)CN(CC(C)C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO2/c1-10(2)8-16(9-11(3)14(17)18)13-6-4-12(15)5-7-13/h4-7,11H,1,8-9H2,2-3H3,(H,17,18)
InChIKeySXHDYTCQADYARN-UHFFFAOYSA-N
XLogP3.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(dimethylamino)-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid
CID 82319683
3-[4-fluoro-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid
CID 82319647
2-methyl-3-[3-methyl-N-(2-methylprop-2-enyl)anilino]propanoic acid
CID 82319662
3-[1,3-benzodioxol-5-yl(2-methylprop-2-enyl)amino]-2-methylpropanoic acid
CID 82319649
3-[N-[(4-chlorophenyl)methyl]anilino]-2-methylpropanoic acid
CID 82317397
3-[N-(1-carboxyethyl)-4-chloroanilino]-2-methylpropanoic acid
CID 82317255
2-methyl-3-[2-methylprop-2-enyl(naphthalen-1-yl)amino]propanoic acid
CID 82319684
2-[4-chloro-N-(3-methylbut-3-enyl)anilino]acetic acid
CID 114473132
3-(N-ethyl-4-propan-2-ylanilino)-2-methylpropanoic acid
CID 82318873
2-[4-chloro-N-(2-phenylpropyl)anilino]acetic acid
CID 65058054
3-[N-(2-carboxyethyl)-3-chloro-4-fluoroanilino]-2-methylpropanoic acid
CID 82319440
3-(4-chloro-N-pentanoylanilino)-2-methylpropanoic acid
CID 82320934

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid?
The IUPAC name of 3-[4-chloro-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid (CID 82319693) is 3-[4-chloro-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-chloro-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-chloro-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid is C=C(C)CN(CC(C)C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[4-chloro-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid?
The InChIKey is SXHDYTCQADYARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-10(2)8-16(9-11(3)14(17)18)13-6-4-12(15)5-7-13/h4-7,11H,1,8-9H2,2-3H3,(H,17,18).
What are the key properties of 3-[4-chloro-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid?
3-[4-chloro-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid has a molecular weight of 267.76 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid is sourced from PubChem (CID 82319693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).