N-(1,3-benzodioxol-4-ylmethyl)-N'-ethyl-N'-propylethane-1,2-diamine

C15H24N2O2 — CID 103720806

IUPACN-(1,3-benzodioxol-4-ylmethyl)-N'-ethyl-N'-propylethane-1,2-diamine
SMILESCCCN(CC)CCNCc1cccc2c1OCO2
InChIInChI=1S/C15H24N2O2/c1-3-9-17(4-2)10-8-16-11-13-6-5-7-14-15(13)19-12-18-14/h5-7,16H,3-4,8-12H2,1-2H3
InChIKeyQVPXSGFOMQIKKU-UHFFFAOYSA-N
MW264.37 g/mol
LogP2.24
Rot. Bonds8

About N-(1,3-benzodioxol-4-ylmethyl)-N'-ethyl-N'-propylethane-1,2-diamine

N-(1,3-benzodioxol-4-ylmethyl)-N'-ethyl-N'-propylethane-1,2-diamine (PubChem CID 103720806) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-N'-ethyl-N'-propylethane-1,2-diamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-N'-ethyl-N'-propylethane-1,2-diamine
PubChem CID103720806
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-N'-ethyl-N'-propylethane-1,2-diamine
SMILESCCCN(CC)CCNCc1cccc2c1OCO2
InChIInChI=1S/C15H24N2O2/c1-3-9-17(4-2)10-8-16-11-13-6-5-7-14-15(13)19-12-18-14/h5-7,16H,3-4,8-12H2,1-2H3
InChIKeyQVPXSGFOMQIKKU-UHFFFAOYSA-N
XLogP2.24
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.24
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

N'-(1,3-benzodioxol-4-ylmethyl)ethane-1,2-diamine
CID 60888930
N-[(2,3-dichlorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 114132479
N-(1,3-benzodioxol-4-ylmethyl)-3-methylbut-3-en-1-amine
CID 114472123
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 103720725
N-(1,3-benzodioxol-4-ylmethyl)-2-propan-2-yloxyethanamine
CID 54957908
N-[(2-bromo-3-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 114133555
1-(1,3-benzodioxol-4-ylmethyl)-3-propylthiourea
CID 75416671
N-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 103761972
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pentan-1-amine
CID 43583339
4-N-(1,3-benzodioxol-4-ylmethyl)-1-N,1-N-diethylpentane-1,4-diamine
CID 43583442
N-(1,3-benzodioxol-4-ylmethyl)ethanesulfonamide
CID 47372906
1-(1,3-benzodioxol-4-yl)-N-ethoxymethanamine
CID 82710463

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-N'-ethyl-N'-propylethane-1,2-diamine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-N'-ethyl-N'-propylethane-1,2-diamine (CID 103720806) is N-(1,3-benzodioxol-4-ylmethyl)-N'-ethyl-N'-propylethane-1,2-diamine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-N'-ethyl-N'-propylethane-1,2-diamine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-N'-ethyl-N'-propylethane-1,2-diamine is CCCN(CC)CCNCc1cccc2c1OCO2.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-N'-ethyl-N'-propylethane-1,2-diamine?
The InChIKey is QVPXSGFOMQIKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-3-9-17(4-2)10-8-16-11-13-6-5-7-14-15(13)19-12-18-14/h5-7,16H,3-4,8-12H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-N'-ethyl-N'-propylethane-1,2-diamine?
N-(1,3-benzodioxol-4-ylmethyl)-N'-ethyl-N'-propylethane-1,2-diamine has a molecular weight of 264.37 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-N'-ethyl-N'-propylethane-1,2-diamine is sourced from PubChem (CID 103720806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).