N-but-3-ynyl-1-(7-chloro-1,3-benzodioxol-5-yl)ethane-1,2-diamine

C13H15ClN2O2 — CID 116641326

IUPACN-but-3-ynyl-1-(7-chloro-1,3-benzodioxol-5-yl)ethane-1,2-diamine
SMILESC#CCCNC(CN)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C13H15ClN2O2/c1-2-3-4-16-11(7-15)9-5-10(14)13-12(6-9)17-8-18-13/h1,5-6,11,16H,3-4,7-8,15H2
InChIKeyKWRZJGRFCPGPPN-UHFFFAOYSA-N
MW266.73 g/mol
LogP1.68
Rot. Bonds5

About N-but-3-ynyl-1-(7-chloro-1,3-benzodioxol-5-yl)ethane-1,2-diamine

N-but-3-ynyl-1-(7-chloro-1,3-benzodioxol-5-yl)ethane-1,2-diamine (PubChem CID 116641326) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is N-but-3-ynyl-1-(7-chloro-1,3-benzodioxol-5-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-but-3-ynyl-1-(7-chloro-1,3-benzodioxol-5-yl)ethane-1,2-diamine
PubChem CID116641326
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC NameN-but-3-ynyl-1-(7-chloro-1,3-benzodioxol-5-yl)ethane-1,2-diamine
SMILESC#CCCNC(CN)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C13H15ClN2O2/c1-2-3-4-16-11(7-15)9-5-10(14)13-12(6-9)17-8-18-13/h1,5-6,11,16H,3-4,7-8,15H2
InChIKeyKWRZJGRFCPGPPN-UHFFFAOYSA-N
XLogP1.68
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(7-chloro-1,3-benzodioxol-5-yl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228052
1-(7-chloro-1,3-benzodioxol-5-yl)-N-cycloheptylethane-1,2-diamine
CID 65381952
N-but-3-ynyl-1-(4-chlorophenyl)ethane-1,2-diamine
CID 116641154
N-but-3-ynyl-1-(3-chloro-4-methoxyphenyl)ethane-1,2-diamine
CID 116641174
2-(7-chloro-1,3-benzodioxol-5-yl)-2-[2-(diethylamino)ethylamino]ethanol
CID 61050221
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol
CID 61056354
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanol
CID 61050392
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetonitrile
CID 43143730
(2S)-2-amino-2-(7-chloro-1,3-benzodioxol-5-yl)ethanol
CID 93471728
4-chloro-6-propan-2-yl-1,3-benzodioxole
CID 58332059
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetamide
CID 60796925
(3S)-3-acetamido-3-(7-chloro-1,3-benzodioxol-5-yl)propanoic acid
CID 78947545

Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-1-(7-chloro-1,3-benzodioxol-5-yl)ethane-1,2-diamine?
The IUPAC name of N-but-3-ynyl-1-(7-chloro-1,3-benzodioxol-5-yl)ethane-1,2-diamine (CID 116641326) is N-but-3-ynyl-1-(7-chloro-1,3-benzodioxol-5-yl)ethane-1,2-diamine.
What is the SMILES notation for N-but-3-ynyl-1-(7-chloro-1,3-benzodioxol-5-yl)ethane-1,2-diamine?
The canonical SMILES for N-but-3-ynyl-1-(7-chloro-1,3-benzodioxol-5-yl)ethane-1,2-diamine is C#CCCNC(CN)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of N-but-3-ynyl-1-(7-chloro-1,3-benzodioxol-5-yl)ethane-1,2-diamine?
The InChIKey is KWRZJGRFCPGPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-2-3-4-16-11(7-15)9-5-10(14)13-12(6-9)17-8-18-13/h1,5-6,11,16H,3-4,7-8,15H2.
What are the key properties of N-but-3-ynyl-1-(7-chloro-1,3-benzodioxol-5-yl)ethane-1,2-diamine?
N-but-3-ynyl-1-(7-chloro-1,3-benzodioxol-5-yl)ethane-1,2-diamine has a molecular weight of 266.73 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-1-(7-chloro-1,3-benzodioxol-5-yl)ethane-1,2-diamine is sourced from PubChem (CID 116641326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).