2-(propylamino)ethyl (E)-3-(4-chlorophenyl)prop-2-enoate

C14H18ClNO2 — CID 82532766

IUPAC2-(propylamino)ethyl (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCCCNCCOC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO2/c1-2-9-16-10-11-18-14(17)8-5-12-3-6-13(15)7-4-12/h3-8,16H,2,9-11H2,1H3/b8-5+
InChIKeySPXLNMUYKVLVOY-VMPITWQZSA-N
MW267.76 g/mol
LogP2.90
Rot. Bonds7

About 2-(propylamino)ethyl (E)-3-(4-chlorophenyl)prop-2-enoate

2-(propylamino)ethyl (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 82532766) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 2-(propylamino)ethyl (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name2-(propylamino)ethyl (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID82532766
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name2-(propylamino)ethyl (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCCCNCCOC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO2/c1-2-9-16-10-11-18-14(17)8-5-12-3-6-13(15)7-4-12/h3-8,16H,2,9-11H2,1H3/b8-5+
InChIKeySPXLNMUYKVLVOY-VMPITWQZSA-N
XLogP2.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propyl 3-(4-chlorophenyl)prop-2-enoate
CID 73010685
3-oxobutyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 101432870
propyl 3-(4-aminophenyl)prop-2-enoate
CID 154395217
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
2-(3-methylbutylamino)ethyl (E)-3-phenylprop-2-enoate
CID 82532023
butyl (E)-3-(4-methoxyphenyl)prop-2-enoate;butyl prop-2-enoate;1-chloro-4-methoxybenzene;methane
CID 159862515
propyl 3-(4-iodophenyl)prop-2-enoate
CID 140807754
[2-(dimethylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2445901
propyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 19177097
propyl (E)-3-(3,4-difluorophenyl)prop-2-enoate
CID 141353403
1-chloropentyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 175440268
[2-(ethylcarbamoylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516314

Frequently Asked Questions

What is the IUPAC name of 2-(propylamino)ethyl (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of 2-(propylamino)ethyl (E)-3-(4-chlorophenyl)prop-2-enoate (CID 82532766) is 2-(propylamino)ethyl (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for 2-(propylamino)ethyl (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for 2-(propylamino)ethyl (E)-3-(4-chlorophenyl)prop-2-enoate is CCCNCCOC(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of 2-(propylamino)ethyl (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is SPXLNMUYKVLVOY-VMPITWQZSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-2-9-16-10-11-18-14(17)8-5-12-3-6-13(15)7-4-12/h3-8,16H,2,9-11H2,1H3/b8-5+.
What are the key properties of 2-(propylamino)ethyl (E)-3-(4-chlorophenyl)prop-2-enoate?
2-(propylamino)ethyl (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 267.76 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propylamino)ethyl (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 82532766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).