1-(7-chloro-1,3-benzodioxol-5-yl)-N-hex-1-yn-3-ylethane-1,2-diamine

C15H19ClN2O2 — CID 106228052

IUPAC1-(7-chloro-1,3-benzodioxol-5-yl)-N-hex-1-yn-3-ylethane-1,2-diamine
SMILESC#CC(CCC)NC(CN)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C15H19ClN2O2/c1-3-5-11(4-2)18-13(8-17)10-6-12(16)15-14(7-10)19-9-20-15/h2,6-7,11,13,18H,3,5,8-9,17H2,1H3
InChIKeyTZBPBPKTVOMTAC-UHFFFAOYSA-N
MW294.78 g/mol
LogP2.46
Rot. Bonds6

About 1-(7-chloro-1,3-benzodioxol-5-yl)-N-hex-1-yn-3-ylethane-1,2-diamine

1-(7-chloro-1,3-benzodioxol-5-yl)-N-hex-1-yn-3-ylethane-1,2-diamine (PubChem CID 106228052) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is 1-(7-chloro-1,3-benzodioxol-5-yl)-N-hex-1-yn-3-ylethane-1,2-diamine.

Molecular Properties

Compound Name1-(7-chloro-1,3-benzodioxol-5-yl)-N-hex-1-yn-3-ylethane-1,2-diamine
PubChem CID106228052
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC Name1-(7-chloro-1,3-benzodioxol-5-yl)-N-hex-1-yn-3-ylethane-1,2-diamine
SMILESC#CC(CCC)NC(CN)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C15H19ClN2O2/c1-3-5-11(4-2)18-13(8-17)10-6-12(16)15-14(7-10)19-9-20-15/h2,6-7,11,13,18H,3,5,8-9,17H2,1H3
InChIKeyTZBPBPKTVOMTAC-UHFFFAOYSA-N
XLogP2.46
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(7-chloro-1,3-benzodioxol-5-yl)-N-hex-1-yn-3-ylethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-but-3-ynyl-1-(7-chloro-1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 116641326
1-(3,5-dimethylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228296
1-(7-chloro-1,3-benzodioxol-5-yl)-N-cycloheptylethane-1,2-diamine
CID 65381952
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanol
CID 61050392
1-(5-bromo-2-chlorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228356
1-(4-bromo-2-chlorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228095
1-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-pentylethane-1,2-diamine
CID 43294662
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetamide
CID 60796925
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetonitrile
CID 43143730
4-chloro-6-propan-2-yl-1,3-benzodioxole
CID 58332059
1-(7-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 63895238
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol
CID 61056354

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-1,3-benzodioxol-5-yl)-N-hex-1-yn-3-ylethane-1,2-diamine?
The IUPAC name of 1-(7-chloro-1,3-benzodioxol-5-yl)-N-hex-1-yn-3-ylethane-1,2-diamine (CID 106228052) is 1-(7-chloro-1,3-benzodioxol-5-yl)-N-hex-1-yn-3-ylethane-1,2-diamine.
What is the SMILES notation for 1-(7-chloro-1,3-benzodioxol-5-yl)-N-hex-1-yn-3-ylethane-1,2-diamine?
The canonical SMILES for 1-(7-chloro-1,3-benzodioxol-5-yl)-N-hex-1-yn-3-ylethane-1,2-diamine is C#CC(CCC)NC(CN)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 1-(7-chloro-1,3-benzodioxol-5-yl)-N-hex-1-yn-3-ylethane-1,2-diamine?
The InChIKey is TZBPBPKTVOMTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2/c1-3-5-11(4-2)18-13(8-17)10-6-12(16)15-14(7-10)19-9-20-15/h2,6-7,11,13,18H,3,5,8-9,17H2,1H3.
What are the key properties of 1-(7-chloro-1,3-benzodioxol-5-yl)-N-hex-1-yn-3-ylethane-1,2-diamine?
1-(7-chloro-1,3-benzodioxol-5-yl)-N-hex-1-yn-3-ylethane-1,2-diamine has a molecular weight of 294.78 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-1,3-benzodioxol-5-yl)-N-hex-1-yn-3-ylethane-1,2-diamine is sourced from PubChem (CID 106228052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).