N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylbutane-1,4-diamine

C15H24N2O2 — CID 115203172

IUPACN'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylbutane-1,4-diamine
SMILESCC(CN)CCNCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H24N2O2/c1-12(10-16)5-6-17-11-13-3-4-14-15(9-13)19-8-2-7-18-14/h3-4,9,12,17H,2,5-8,10-11,16H2,1H3
InChIKeyGBUFUEOHXDKPII-UHFFFAOYSA-N
MW264.37 g/mol
LogP1.92
Rot. Bonds6

About N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylbutane-1,4-diamine

N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylbutane-1,4-diamine (PubChem CID 115203172) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylbutane-1,4-diamine
PubChem CID115203172
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC NameN'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylbutane-1,4-diamine
SMILESCC(CN)CCNCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H24N2O2/c1-12(10-16)5-6-17-11-13-3-4-14-15(9-13)19-8-2-7-18-14/h3-4,9,12,17H,2,5-8,10-11,16H2,1H3
InChIKeyGBUFUEOHXDKPII-UHFFFAOYSA-N
XLogP1.92
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 51.92
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

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-amine
CID 64664962
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanediamine
CID 115225690
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpropan-1-amine
CID 58080614
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-4-methylpentan-3-ol
CID 111468038
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-2-methylpropan-1-ol
CID 65034213
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-propan-2-yloxybutan-1-amine
CID 106007539
N'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-propan-2-ylpropane-1,3-diamine
CID 107441139
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(methoxymethyl)methanamine
CID 115258498
N'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butane-1,4-diamine
CID 60894893
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethylamino]propan-2-ol
CID 17056661
1-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913044
N'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,2-dimethylbutane-1,4-diamine
CID 115204866

Frequently Asked Questions

What is the IUPAC name of N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylbutane-1,4-diamine?
The IUPAC name of N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylbutane-1,4-diamine (CID 115203172) is N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylbutane-1,4-diamine.
What is the SMILES notation for N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylbutane-1,4-diamine?
The canonical SMILES for N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylbutane-1,4-diamine is CC(CN)CCNCc1ccc2c(c1)OCCCO2.
What is the InChIKey of N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylbutane-1,4-diamine?
The InChIKey is GBUFUEOHXDKPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-12(10-16)5-6-17-11-13-3-4-14-15(9-13)19-8-2-7-18-14/h3-4,9,12,17H,2,5-8,10-11,16H2,1H3.
What are the key properties of N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylbutane-1,4-diamine?
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylbutane-1,4-diamine has a molecular weight of 264.37 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylbutane-1,4-diamine is sourced from PubChem (CID 115203172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).