N'-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethylbutane-1,4-diamine

C14H22N2O2 — CID 115202020

IUPACN'-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethylbutane-1,4-diamine
SMILESCNCCCCN(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C14H22N2O2/c1-15-7-3-4-8-16(2)10-12-5-6-13-14(9-12)18-11-17-13/h5-6,9,15H,3-4,7-8,10-11H2,1-2H3
InChIKeyIWHLTQBQLGZDFV-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.85
Rot. Bonds7

About N'-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethylbutane-1,4-diamine

N'-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethylbutane-1,4-diamine (PubChem CID 115202020) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethylbutane-1,4-diamine
PubChem CID115202020
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC NameN'-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethylbutane-1,4-diamine
SMILESCNCCCCN(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C14H22N2O2/c1-15-7-3-4-8-16(2)10-12-5-6-13-14(9-12)18-11-17-13/h5-6,9,15H,3-4,7-8,10-11H2,1-2H3
InChIKeyIWHLTQBQLGZDFV-UHFFFAOYSA-N
XLogP1.85
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.85
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-[3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propyl]methanesulfonamide
CID 47395008
N'-[(4-fluorophenyl)methyl]-N,N'-dimethylbutane-1,4-diamine
CID 61413181
[1,3-benzodioxol-5-ylmethyl(methyl)amino]methanol
CID 115229115
N'-(1,3-benzodioxol-5-ylmethyl)-N'-methylmethanediamine
CID 115225852
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(methylamino)propyl]carbamate
CID 46899438
N'-[(4-bromophenyl)methyl]-N,N'-dimethylpentane-1,5-diamine
CID 55069287
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3-methoxypropyl)acetamide
CID 51200052
6-[[methyl-[4-(methylamino)butyl]amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115202062
4-(1,3-benzodioxol-5-ylmethoxy)-N-methylpentan-1-amine
CID 62445731
5-ethyl-1,3-benzodioxole;N-methylethanamine
CID 158103316
N'-(1,3-benzodioxol-5-yl)-N,N'-dimethylethane-1,2-diamine
CID 82492500
N-(1,3-benzodioxol-5-ylmethyl)-N,2-dimethyl-2-(methylamino)propanamide
CID 62847623

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethylbutane-1,4-diamine?
The IUPAC name of N'-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethylbutane-1,4-diamine (CID 115202020) is N'-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethylbutane-1,4-diamine.
What is the SMILES notation for N'-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethylbutane-1,4-diamine?
The canonical SMILES for N'-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethylbutane-1,4-diamine is CNCCCCN(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of N'-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethylbutane-1,4-diamine?
The InChIKey is IWHLTQBQLGZDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-15-7-3-4-8-16(2)10-12-5-6-13-14(9-12)18-11-17-13/h5-6,9,15H,3-4,7-8,10-11H2,1-2H3.
What are the key properties of N'-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethylbutane-1,4-diamine?
N'-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethylbutane-1,4-diamine has a molecular weight of 250.34 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethylbutane-1,4-diamine is sourced from PubChem (CID 115202020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).