1-N-(2-but-3-enoxyethyl)-3-chlorobenzene-1,2-diamine

C12H17ClN2O — CID 106394473

IUPAC1-N-(2-but-3-enoxyethyl)-3-chlorobenzene-1,2-diamine
SMILESC=CCCOCCNc1cccc(Cl)c1N
InChIInChI=1S/C12H17ClN2O/c1-2-3-8-16-9-7-15-11-6-4-5-10(13)12(11)14/h2,4-6,15H,1,3,7-9,14H2
InChIKeyUAMIFRPQFYBTLA-UHFFFAOYSA-N
MW240.73 g/mol
LogP2.93
Rot. Bonds7

About 1-N-(2-but-3-enoxyethyl)-3-chlorobenzene-1,2-diamine

1-N-(2-but-3-enoxyethyl)-3-chlorobenzene-1,2-diamine (PubChem CID 106394473) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 1-N-(2-but-3-enoxyethyl)-3-chlorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(2-but-3-enoxyethyl)-3-chlorobenzene-1,2-diamine
PubChem CID106394473
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name1-N-(2-but-3-enoxyethyl)-3-chlorobenzene-1,2-diamine
SMILESC=CCCOCCNc1cccc(Cl)c1N
InChIInChI=1S/C12H17ClN2O/c1-2-3-8-16-9-7-15-11-6-4-5-10(13)12(11)14/h2,4-6,15H,1,3,7-9,14H2
InChIKeyUAMIFRPQFYBTLA-UHFFFAOYSA-N
XLogP2.93
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-(2-but-3-enoxyethyl)-3-chlorobenzene-1,2-diamine?
The IUPAC name of 1-N-(2-but-3-enoxyethyl)-3-chlorobenzene-1,2-diamine (CID 106394473) is 1-N-(2-but-3-enoxyethyl)-3-chlorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(2-but-3-enoxyethyl)-3-chlorobenzene-1,2-diamine?
The canonical SMILES for 1-N-(2-but-3-enoxyethyl)-3-chlorobenzene-1,2-diamine is C=CCCOCCNc1cccc(Cl)c1N.
What is the InChIKey of 1-N-(2-but-3-enoxyethyl)-3-chlorobenzene-1,2-diamine?
The InChIKey is UAMIFRPQFYBTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-2-3-8-16-9-7-15-11-6-4-5-10(13)12(11)14/h2,4-6,15H,1,3,7-9,14H2.
What are the key properties of 1-N-(2-but-3-enoxyethyl)-3-chlorobenzene-1,2-diamine?
1-N-(2-but-3-enoxyethyl)-3-chlorobenzene-1,2-diamine has a molecular weight of 240.73 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-but-3-enoxyethyl)-3-chlorobenzene-1,2-diamine is sourced from PubChem (CID 106394473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).