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

C15H24N2O2 — CID 115203053

IUPACN'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N',2-dimethylbutane-1,4-diamine
SMILESCC(CN)CCN(C)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H24N2O2/c1-12(11-16)6-7-17(2)13-4-5-14-15(10-13)19-9-3-8-18-14/h4-5,10,12H,3,6-9,11,16H2,1-2H3
InChIKeyAJFDKYZDRICKHW-UHFFFAOYSA-N
MW264.37 g/mol
LogP2.27
Rot. Bonds5

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

N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N',2-dimethylbutane-1,4-diamine (PubChem CID 115203053) 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-yl)-N',2-dimethylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N',2-dimethylbutane-1,4-diamine
PubChem CID115203053
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC NameN'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N',2-dimethylbutane-1,4-diamine
SMILESCC(CN)CCN(C)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H24N2O2/c1-12(11-16)6-7-17(2)13-4-5-14-15(10-13)19-9-3-8-18-14/h4-5,10,12H,3,6-9,11,16H2,1-2H3
InChIKeyAJFDKYZDRICKHW-UHFFFAOYSA-N
XLogP2.27
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N'-(3,4-dimethylphenyl)-N',2-dimethylbutane-1,4-diamine
CID 115203033
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-yl)-N-ethyl-N'-methylethane-1,2-diamine
CID 115205692
N-[[1-(aminomethyl)cyclopropyl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 115243960
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylbutane-1,4-diamine
CID 115203172
N-[(1-aminocyclopropyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 115256490
2-N-(1,3-benzodioxol-5-yl)-2-N,3-dimethylbutane-1,2-diamine
CID 115138004
1-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(methyl)amino]-2-methylpropan-2-ol
CID 115136845
2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N,2-dimethylpropane-1,2-diamine
CID 115131746
N'-(3,5-dimethylphenyl)-N',2-dimethylbutane-1,4-diamine
CID 81079446
2-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylacetamide
CID 82496768
2-[1,3-benzodioxol-5-yl(methyl)amino]ethanol
CID 82112129

Frequently Asked Questions

What is the IUPAC name of N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N',2-dimethylbutane-1,4-diamine?
The IUPAC name of N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N',2-dimethylbutane-1,4-diamine (CID 115203053) is N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N',2-dimethylbutane-1,4-diamine.
What is the SMILES notation for N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N',2-dimethylbutane-1,4-diamine?
The canonical SMILES for N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N',2-dimethylbutane-1,4-diamine is CC(CN)CCN(C)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N',2-dimethylbutane-1,4-diamine?
The InChIKey is AJFDKYZDRICKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-12(11-16)6-7-17(2)13-4-5-14-15(10-13)19-9-3-8-18-14/h4-5,10,12H,3,6-9,11,16H2,1-2H3.
What are the key properties of N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N',2-dimethylbutane-1,4-diamine?
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N',2-dimethylbutane-1,4-diamine has a molecular weight of 264.37 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 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-yl)-N',2-dimethylbutane-1,4-diamine is sourced from PubChem (CID 115203053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).