N'-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine

C14H22N2O2 — CID 116933893

IUPACN'-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine
SMILESCNCCCC(N)c1cc2c(cc1C)OCCO2
InChIInChI=1S/C14H22N2O2/c1-10-8-13-14(18-7-6-17-13)9-11(10)12(15)4-3-5-16-2/h8-9,12,16H,3-7,15H2,1-2H3
InChIKeyWCIDUMVYUBURQL-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.77
Rot. Bonds5

About N'-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine

N'-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine (PubChem CID 116933893) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is N'-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine
PubChem CID116933893
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC NameN'-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine
SMILESCNCCCC(N)c1cc2c(cc1C)OCCO2
InChIInChI=1S/C14H22N2O2/c1-10-8-13-14(18-7-6-17-13)9-11(10)12(15)4-3-5-16-2/h8-9,12,16H,3-7,15H2,1-2H3
InChIKeyWCIDUMVYUBURQL-UHFFFAOYSA-N
XLogP1.77
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanediamine
CID 116939189
1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine
CID 116932852
methoxy-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 116947302
N,2-dimethyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diamine
CID 116948739
methyl 2-amino-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 116856934
1-N,3-dimethyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,3-diamine
CID 116949180
dimethylamino-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanethiol
CID 116909433
1-(6-methyl-1,3-benzodioxol-5-yl)-2-methylsulfanylethanamine
CID 116830345
1-amino-2-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol
CID 116942116
2-amino-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetohydrazide
CID 116848474
2-ethyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diamine
CID 116945494
4-amino-4-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)butanoic acid
CID 117470600

Frequently Asked Questions

What is the IUPAC name of N'-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine?
The IUPAC name of N'-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine (CID 116933893) is N'-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine.
What is the SMILES notation for N'-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine?
The canonical SMILES for N'-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine is CNCCCC(N)c1cc2c(cc1C)OCCO2.
What is the InChIKey of N'-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine?
The InChIKey is WCIDUMVYUBURQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-10-8-13-14(18-7-6-17-13)9-11(10)12(15)4-3-5-16-2/h8-9,12,16H,3-7,15H2,1-2H3.
What are the key properties of N'-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine?
N'-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine has a molecular weight of 250.34 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine is sourced from PubChem (CID 116933893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).