3-[4-[2-chloroethyl(ethyl)amino]phenyl]prop-2-enoic acid

C13H16ClNO2 — CID 70186302

IUPAC3-[4-[2-chloroethyl(ethyl)amino]phenyl]prop-2-enoic acid
SMILESCCN(CCCl)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C13H16ClNO2/c1-2-15(10-9-14)12-6-3-11(4-7-12)5-8-13(16)17/h3-8H,2,9-10H2,1H3,(H,16,17)
InChIKeyKFVOPRFELMRLSU-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.85
Rot. Bonds6

About 3-[4-[2-chloroethyl(ethyl)amino]phenyl]prop-2-enoic acid

3-[4-[2-chloroethyl(ethyl)amino]phenyl]prop-2-enoic acid (PubChem CID 70186302) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 3-[4-[2-chloroethyl(ethyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-chloroethyl(ethyl)amino]phenyl]prop-2-enoic acid
PubChem CID70186302
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name3-[4-[2-chloroethyl(ethyl)amino]phenyl]prop-2-enoic acid
SMILESCCN(CCCl)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C13H16ClNO2/c1-2-15(10-9-14)12-6-3-11(4-7-12)5-8-13(16)17/h3-8H,2,9-10H2,1H3,(H,16,17)
InChIKeyKFVOPRFELMRLSU-UHFFFAOYSA-N
XLogP2.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.85
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]prop-2-enoic acid
CID 5357697
(2E,4E)-5-[4-[bis(2-chloroethyl)amino]phenyl]-4-methylpenta-2,4-dienoic acid
CID 88863016
(E)-3-[4-(4-formyl-N-(4-formylphenyl)anilino)phenyl]prop-2-enoic acid
CID 132562716
(E)-3-[4-[butan-2-yl(ethyl)amino]phenyl]prop-2-enoic acid
CID 43274794
3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enoic acid
CID 123339824
N,N-bis(2-chloroethyl)-4-[(E)-2-phenylethenyl]aniline
CID 6303998
3-[4-(N-[4-(2-carboxyethenyl)phenyl]anilino)phenyl]prop-2-enoic acid
CID 123784938
(E)-3-[3-chloro-4-(diethylamino)phenyl]prop-2-enoic acid
CID 81155438
(E)-3-[4-[butan-2-yl(methyl)amino]phenyl]prop-2-enoic acid
CID 43273166
3-[4-[bis(cyclopropylmethyl)amino]phenyl]prop-2-enoic acid
CID 77022676
3-[4-[methyl(propyl)carbamoyl]phenyl]prop-2-enoic acid
CID 54971533
3-[4-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid
CID 76996767

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-chloroethyl(ethyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-chloroethyl(ethyl)amino]phenyl]prop-2-enoic acid (CID 70186302) is 3-[4-[2-chloroethyl(ethyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-chloroethyl(ethyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-chloroethyl(ethyl)amino]phenyl]prop-2-enoic acid is CCN(CCCl)c1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[2-chloroethyl(ethyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is KFVOPRFELMRLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-2-15(10-9-14)12-6-3-11(4-7-12)5-8-13(16)17/h3-8H,2,9-10H2,1H3,(H,16,17).
What are the key properties of 3-[4-[2-chloroethyl(ethyl)amino]phenyl]prop-2-enoic acid?
3-[4-[2-chloroethyl(ethyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 253.73 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-chloroethyl(ethyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 70186302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).