1-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-pentylethane-1,2-diamine

C15H23ClN2O2 — CID 43294662

IUPAC1-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-pentylethane-1,2-diamine
SMILESCCCCCN(C)C(CN)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C15H23ClN2O2/c1-3-4-5-6-18(2)13(9-17)11-7-12(16)15-14(8-11)19-10-20-15/h7-8,13H,3-6,9-10,17H2,1-2H3
InChIKeyIARSUOJGRPYECT-UHFFFAOYSA-N
MW298.81 g/mol
LogP3.19
Rot. Bonds7

About 1-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-pentylethane-1,2-diamine

1-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-pentylethane-1,2-diamine (PubChem CID 43294662) has the molecular formula C15H23ClN2O2 and a molecular weight of 298.81 g/mol. Its IUPAC name is 1-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-pentylethane-1,2-diamine.

Molecular Properties

Compound Name1-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-pentylethane-1,2-diamine
PubChem CID43294662
Molecular FormulaC15H23ClN2O2
Molecular Weight298.81 g/mol
Exact Mass298.14
IUPAC Name1-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-pentylethane-1,2-diamine
SMILESCCCCCN(C)C(CN)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C15H23ClN2O2/c1-3-4-5-6-18(2)13(9-17)11-7-12(16)15-14(8-11)19-10-20-15/h7-8,13H,3-6,9-10,17H2,1-2H3
InChIKeyIARSUOJGRPYECT-UHFFFAOYSA-N
XLogP3.19
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 112658319
1-(3,5-dichlorophenyl)-N-methyl-N-pentylethane-1,2-diamine
CID 54919770
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-methylethane-1,2-diamine
CID 43263222
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-pentylethane-1,2-diamine
CID 60869742
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-pentan-2-ylethane-1,2-diamine
CID 43571924
1-(7-bromo-1,3-benzodioxol-5-yl)-N-(2-ethoxyethyl)-N-methylethane-1,2-diamine
CID 81058893
N-methyl-N-pentyl-1-(4-propan-2-ylphenyl)ethane-1,2-diamine
CID 43294635
4-chloro-6-propan-2-yl-1,3-benzodioxole
CID 58332059
1-(7-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 63895238
1-(furan-3-yl)-N-methyl-N-pentylethane-1,2-diamine
CID 63208199
1-(7-chloro-1,3-benzodioxol-5-yl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228052
(2S)-2-amino-2-(7-chloro-1,3-benzodioxol-5-yl)ethanol
CID 93471728

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-pentylethane-1,2-diamine?
The IUPAC name of 1-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-pentylethane-1,2-diamine (CID 43294662) is 1-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-pentylethane-1,2-diamine.
What is the SMILES notation for 1-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-pentylethane-1,2-diamine?
The canonical SMILES for 1-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-pentylethane-1,2-diamine is CCCCCN(C)C(CN)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 1-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-pentylethane-1,2-diamine?
The InChIKey is IARSUOJGRPYECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2/c1-3-4-5-6-18(2)13(9-17)11-7-12(16)15-14(8-11)19-10-20-15/h7-8,13H,3-6,9-10,17H2,1-2H3.
What are the key properties of 1-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-pentylethane-1,2-diamine?
1-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-pentylethane-1,2-diamine has a molecular weight of 298.81 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 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-methyl-N-pentylethane-1,2-diamine is sourced from PubChem (CID 43294662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).