2-(propylamino)ethyl 3-chlorobenzoate

C12H16ClNO2 — CID 82532787

IUPAC2-(propylamino)ethyl 3-chlorobenzoate
SMILESCCCNCCOC(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H16ClNO2/c1-2-6-14-7-8-16-12(15)10-4-3-5-11(13)9-10/h3-5,9,14H,2,6-8H2,1H3
InChIKeyURVFCPJTMRNZJX-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.50
Rot. Bonds6

About 2-(propylamino)ethyl 3-chlorobenzoate

2-(propylamino)ethyl 3-chlorobenzoate (PubChem CID 82532787) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 2-(propylamino)ethyl 3-chlorobenzoate.

Molecular Properties

Compound Name2-(propylamino)ethyl 3-chlorobenzoate
PubChem CID82532787
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name2-(propylamino)ethyl 3-chlorobenzoate
SMILESCCCNCCOC(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H16ClNO2/c1-2-6-14-7-8-16-12(15)10-4-3-5-11(13)9-10/h3-5,9,14H,2,6-8H2,1H3
InChIKeyURVFCPJTMRNZJX-UHFFFAOYSA-N
XLogP2.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylbutylamino)ethyl 3-chlorobenzoate
CID 82532030
2-(propylamino)ethyl 3-acetamidobenzoate
CID 82532761
2-propoxyethyl 3-chlorobenzoate
CID 71145499
octyl 3-chlorobenzoate
CID 527808
2-(propylamino)ethyl N-(3-chlorophenyl)carbamate
CID 79337718
propyl 3-(3-chlorobenzoyl)oxybenzoate
CID 17169663
2-bromoethyl 3-chlorobenzoate
CID 21411127
2-[2-(propylamino)ethoxy]ethyl benzoate
CID 82532615
2-(butylamino)ethyl 3-ethoxybenzoate
CID 82532358
4-bromobutyl 3-chlorobenzoate
CID 12029497
3-(3-chlorobenzoyl)oxypentyl 3-chlorobenzoate
CID 23125966
2-(2-methylpropoxy)ethyl 3-chlorobenzoate
CID 71145273

Frequently Asked Questions

What is the IUPAC name of 2-(propylamino)ethyl 3-chlorobenzoate?
The IUPAC name of 2-(propylamino)ethyl 3-chlorobenzoate (CID 82532787) is 2-(propylamino)ethyl 3-chlorobenzoate.
What is the SMILES notation for 2-(propylamino)ethyl 3-chlorobenzoate?
The canonical SMILES for 2-(propylamino)ethyl 3-chlorobenzoate is CCCNCCOC(=O)c1cccc(Cl)c1.
What is the InChIKey of 2-(propylamino)ethyl 3-chlorobenzoate?
The InChIKey is URVFCPJTMRNZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-2-6-14-7-8-16-12(15)10-4-3-5-11(13)9-10/h3-5,9,14H,2,6-8H2,1H3.
What are the key properties of 2-(propylamino)ethyl 3-chlorobenzoate?
2-(propylamino)ethyl 3-chlorobenzoate has a molecular weight of 241.72 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propylamino)ethyl 3-chlorobenzoate is sourced from PubChem (CID 82532787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).