3-(3-amino-4-chlorophenyl)-4-(1-methylcyclopropyl)but-2-enoic acid

C14H16ClNO2 — CID 123847199

IUPAC3-(3-amino-4-chlorophenyl)-4-(1-methylcyclopropyl)but-2-enoic acid
SMILESCC1(CC(=CC(=O)O)c2ccc(Cl)c(N)c2)CC1
InChIInChI=1S/C14H16ClNO2/c1-14(4-5-14)8-10(7-13(17)18)9-2-3-11(15)12(16)6-9/h2-3,6-7H,4-5,8,16H2,1H3,(H,17,18)
InChIKeyPJOHQXGLSPYBGN-UHFFFAOYSA-N
MW265.74 g/mol
LogP3.58
Rot. Bonds4

About 3-(3-amino-4-chlorophenyl)-4-(1-methylcyclopropyl)but-2-enoic acid

3-(3-amino-4-chlorophenyl)-4-(1-methylcyclopropyl)but-2-enoic acid (PubChem CID 123847199) has the molecular formula C14H16ClNO2 and a molecular weight of 265.74 g/mol. Its IUPAC name is 3-(3-amino-4-chlorophenyl)-4-(1-methylcyclopropyl)but-2-enoic acid.

Molecular Properties

Compound Name3-(3-amino-4-chlorophenyl)-4-(1-methylcyclopropyl)but-2-enoic acid
PubChem CID123847199
Molecular FormulaC14H16ClNO2
Molecular Weight265.74 g/mol
Exact Mass265.09
IUPAC Name3-(3-amino-4-chlorophenyl)-4-(1-methylcyclopropyl)but-2-enoic acid
SMILESCC1(CC(=CC(=O)O)c2ccc(Cl)c(N)c2)CC1
InChIInChI=1S/C14H16ClNO2/c1-14(4-5-14)8-10(7-13(17)18)9-2-3-11(15)12(16)6-9/h2-3,6-7H,4-5,8,16H2,1H3,(H,17,18)
InChIKeyPJOHQXGLSPYBGN-UHFFFAOYSA-N
XLogP3.58
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-amino-4-chlorophenyl)-4-cyclopropylbut-2-enoic acid
CID 123511490
tert-butyl (Z)-3-(3-amino-4-chlorophenyl)-4-cyclopropylbut-2-enoate
CID 125497128
tert-butyl (E)-3-(3-amino-4-chlorophenyl)-4-cyclopropylbut-2-enoate
CID 89460146
(4,4-dimethylcyclohexyl) 3-amino-4-chlorobenzoate
CID 114341504
3-amino-4-chloro-N-(3-methylbut-2-enyl)benzamide
CID 106179688
2-[1-(3-amino-4-chlorobenzoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658189
1-[[(3-amino-4-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445882
2-(3-amino-4-chlorobenzoyl)oxypentanoic acid
CID 83049782
3-(3,4-dichlorophenyl)-4-phenylbut-2-enoic acid
CID 57110689
3-amino-4-chloro-N-(2,2-dimethylcyclopentyl)benzamide
CID 79855162
(E)-3-(4-aminophenyl)hex-2-enoic acid
CID 112721870
(3-amino-4-chlorophenyl)-(4-ethylpiperidin-1-yl)methanone
CID 54905693

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-chlorophenyl)-4-(1-methylcyclopropyl)but-2-enoic acid?
The IUPAC name of 3-(3-amino-4-chlorophenyl)-4-(1-methylcyclopropyl)but-2-enoic acid (CID 123847199) is 3-(3-amino-4-chlorophenyl)-4-(1-methylcyclopropyl)but-2-enoic acid.
What is the SMILES notation for 3-(3-amino-4-chlorophenyl)-4-(1-methylcyclopropyl)but-2-enoic acid?
The canonical SMILES for 3-(3-amino-4-chlorophenyl)-4-(1-methylcyclopropyl)but-2-enoic acid is CC1(CC(=CC(=O)O)c2ccc(Cl)c(N)c2)CC1.
What is the InChIKey of 3-(3-amino-4-chlorophenyl)-4-(1-methylcyclopropyl)but-2-enoic acid?
The InChIKey is PJOHQXGLSPYBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO2/c1-14(4-5-14)8-10(7-13(17)18)9-2-3-11(15)12(16)6-9/h2-3,6-7H,4-5,8,16H2,1H3,(H,17,18).
What are the key properties of 3-(3-amino-4-chlorophenyl)-4-(1-methylcyclopropyl)but-2-enoic acid?
3-(3-amino-4-chlorophenyl)-4-(1-methylcyclopropyl)but-2-enoic acid has a molecular weight of 265.74 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-chlorophenyl)-4-(1-methylcyclopropyl)but-2-enoic acid is sourced from PubChem (CID 123847199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).