4-chloro-N-(2-prop-2-enoxyethyl)phthalazin-1-amine

C13H14ClN3O — CID 114265063

IUPAC4-chloro-N-(2-prop-2-enoxyethyl)phthalazin-1-amine
SMILESC=CCOCCNc1nnc(Cl)c2ccccc12
InChIInChI=1S/C13H14ClN3O/c1-2-8-18-9-7-15-13-11-6-4-3-5-10(11)12(14)16-17-13/h2-6H,1,7-9H2,(H,15,17)
InChIKeyYFNHXPCBOKLQHK-UHFFFAOYSA-N
MW263.73 g/mol
LogP2.90
Rot. Bonds6

About 4-chloro-N-(2-prop-2-enoxyethyl)phthalazin-1-amine

4-chloro-N-(2-prop-2-enoxyethyl)phthalazin-1-amine (PubChem CID 114265063) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is 4-chloro-N-(2-prop-2-enoxyethyl)phthalazin-1-amine.

Molecular Properties

Compound Name4-chloro-N-(2-prop-2-enoxyethyl)phthalazin-1-amine
PubChem CID114265063
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name4-chloro-N-(2-prop-2-enoxyethyl)phthalazin-1-amine
SMILESC=CCOCCNc1nnc(Cl)c2ccccc12
InChIInChI=1S/C13H14ClN3O/c1-2-8-18-9-7-15-13-11-6-4-3-5-10(11)12(14)16-17-13/h2-6H,1,7-9H2,(H,15,17)
InChIKeyYFNHXPCBOKLQHK-UHFFFAOYSA-N
XLogP2.90
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-ethylphthalazin-1-amine
CID 62140798
4-[(4-chlorophthalazin-1-yl)amino]butanamide
CID 62141912
4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]phthalazin-1-amine
CID 114188163
4-chloro-N-(3-methylsulfanylbutyl)phthalazin-1-amine
CID 113494204
4-chloro-N-(3-methylsulfonylpropyl)phthalazin-1-amine
CID 62142339
N-but-2-ynyl-4-chlorophthalazin-1-amine
CID 106195800
4-chloro-N-[2-(1,3-thiazol-4-yl)ethyl]phthalazin-1-amine
CID 63824711
4-chloro-N-(pyridin-4-ylmethyl)phthalazin-1-amine
CID 60723090
4-chloro-N-(3-morpholin-4-ylpropyl)phthalazin-1-amine
CID 62141191
N-(2-but-3-enoxyethyl)isoquinolin-1-amine
CID 106405181
N-tert-butyl-2-[(4-chlorophthalazin-1-yl)amino]acetamide
CID 115356830
4-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)phthalazin-1-amine
CID 106193133

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-prop-2-enoxyethyl)phthalazin-1-amine?
The IUPAC name of 4-chloro-N-(2-prop-2-enoxyethyl)phthalazin-1-amine (CID 114265063) is 4-chloro-N-(2-prop-2-enoxyethyl)phthalazin-1-amine.
What is the SMILES notation for 4-chloro-N-(2-prop-2-enoxyethyl)phthalazin-1-amine?
The canonical SMILES for 4-chloro-N-(2-prop-2-enoxyethyl)phthalazin-1-amine is C=CCOCCNc1nnc(Cl)c2ccccc12.
What is the InChIKey of 4-chloro-N-(2-prop-2-enoxyethyl)phthalazin-1-amine?
The InChIKey is YFNHXPCBOKLQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-2-8-18-9-7-15-13-11-6-4-3-5-10(11)12(14)16-17-13/h2-6H,1,7-9H2,(H,15,17).
What are the key properties of 4-chloro-N-(2-prop-2-enoxyethyl)phthalazin-1-amine?
4-chloro-N-(2-prop-2-enoxyethyl)phthalazin-1-amine has a molecular weight of 263.73 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-prop-2-enoxyethyl)phthalazin-1-amine is sourced from PubChem (CID 114265063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).