4-N-(1,3-benzodioxol-4-ylmethyl)-1-N,1-N-diethylpentane-1,4-diamine

C17H28N2O2 — CID 43583442

IUPAC4-N-(1,3-benzodioxol-4-ylmethyl)-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCCC(C)NCc1cccc2c1OCO2
InChIInChI=1S/C17H28N2O2/c1-4-19(5-2)11-7-8-14(3)18-12-15-9-6-10-16-17(15)21-13-20-16/h6,9-10,14,18H,4-5,7-8,11-13H2,1-3H3
InChIKeyLBEJBBOVMWNSRN-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.02
Rot. Bonds9

About 4-N-(1,3-benzodioxol-4-ylmethyl)-1-N,1-N-diethylpentane-1,4-diamine

4-N-(1,3-benzodioxol-4-ylmethyl)-1-N,1-N-diethylpentane-1,4-diamine (PubChem CID 43583442) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-4-ylmethyl)-1-N,1-N-diethylpentane-1,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-4-ylmethyl)-1-N,1-N-diethylpentane-1,4-diamine
PubChem CID43583442
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name4-N-(1,3-benzodioxol-4-ylmethyl)-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCCC(C)NCc1cccc2c1OCO2
InChIInChI=1S/C17H28N2O2/c1-4-19(5-2)11-7-8-14(3)18-12-15-9-6-10-16-17(15)21-13-20-16/h6,9-10,14,18H,4-5,7-8,11-13H2,1-3H3
InChIKeyLBEJBBOVMWNSRN-UHFFFAOYSA-N
XLogP3.02
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(1,3-benzodioxol-4-ylmethylamino)propan-1-ol
CID 93187645
N-(1,3-benzodioxol-4-ylmethyl)-1-phenylpropan-1-amine
CID 61213022
2-[[5-(diethylamino)pentan-2-ylamino]methyl]benzonitrile
CID 43179853
3-(1,3-benzodioxol-4-ylmethylamino)butanamide
CID 115676498
N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutan-2-amine
CID 115623154
2-(1,3-benzodioxol-4-ylmethylamino)-3-methylbutan-1-ol
CID 79254249
N-(1,3-benzodioxol-4-ylmethyl)-N'-ethyl-N'-propylethane-1,2-diamine
CID 103720806
1-N,1-N-diethyl-4-N-(pyren-1-ylmethyl)pentane-1,4-diamine
CID 14762977
2-[[5-(diethylamino)pentan-2-ylamino]methyl]benzamide
CID 43199220
N-(1,3-benzodioxol-4-ylmethyl)-1-(2-chlorophenyl)ethanamine
CID 43583627
(1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methylphenyl)ethanamine
CID 81364625
(1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 81349856

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-4-ylmethyl)-1-N,1-N-diethylpentane-1,4-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-4-ylmethyl)-1-N,1-N-diethylpentane-1,4-diamine (CID 43583442) is 4-N-(1,3-benzodioxol-4-ylmethyl)-1-N,1-N-diethylpentane-1,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-4-ylmethyl)-1-N,1-N-diethylpentane-1,4-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-4-ylmethyl)-1-N,1-N-diethylpentane-1,4-diamine is CCN(CC)CCCC(C)NCc1cccc2c1OCO2.
What is the InChIKey of 4-N-(1,3-benzodioxol-4-ylmethyl)-1-N,1-N-diethylpentane-1,4-diamine?
The InChIKey is LBEJBBOVMWNSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-4-19(5-2)11-7-8-14(3)18-12-15-9-6-10-16-17(15)21-13-20-16/h6,9-10,14,18H,4-5,7-8,11-13H2,1-3H3.
What are the key properties of 4-N-(1,3-benzodioxol-4-ylmethyl)-1-N,1-N-diethylpentane-1,4-diamine?
4-N-(1,3-benzodioxol-4-ylmethyl)-1-N,1-N-diethylpentane-1,4-diamine has a molecular weight of 292.42 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-4-ylmethyl)-1-N,1-N-diethylpentane-1,4-diamine is sourced from PubChem (CID 43583442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).