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

C14H22N2O2 — CID 115131746

IUPAC2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N,2-dimethylpropane-1,2-diamine
SMILESCN(c1ccc2c(c1)OCCCO2)C(C)(C)CN
InChIInChI=1S/C14H22N2O2/c1-14(2,10-15)16(3)11-5-6-12-13(9-11)18-8-4-7-17-12/h5-6,9H,4,7-8,10,15H2,1-3H3
InChIKeyCVEMNGTZVZSANX-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.02
Rot. Bonds3

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

2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N,2-dimethylpropane-1,2-diamine (PubChem CID 115131746) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N,2-dimethylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N,2-dimethylpropane-1,2-diamine
PubChem CID115131746
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N,2-dimethylpropane-1,2-diamine
SMILESCN(c1ccc2c(c1)OCCCO2)C(C)(C)CN
InChIInChI=1S/C14H22N2O2/c1-14(2,10-15)16(3)11-5-6-12-13(9-11)18-8-4-7-17-12/h5-6,9H,4,7-8,10,15H2,1-3H3
InChIKeyCVEMNGTZVZSANX-UHFFFAOYSA-N
XLogP2.02
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.02
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

2-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(methyl)amino]-2-methylpropanenitrile
CID 115129114
1-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(methyl)amino]-2-methylpropan-2-ol
CID 115136845
2-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylacetamide
CID 82496768
N-[[1-(aminomethyl)cyclopropyl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 115243960
2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropane-1,2-diamine
CID 115131610
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N',2-dimethylbutane-1,4-diamine
CID 115203053
N-[(1-aminocyclopropyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 115256490
2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylacetamide
CID 28794596
N-methyl-N-oxido-2,3-dihydro-1,4-benzodioxin-6-amine
CID 163777810
2-N-(4-bromophenyl)-2-N,2-dimethylpropane-1,2-diamine
CID 115131728
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-2-sulfanylacetamide
CID 115167016
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-N'-methylethane-1,2-diamine
CID 115205692

Frequently Asked Questions

What is the IUPAC name of 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N,2-dimethylpropane-1,2-diamine?
The IUPAC name of 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N,2-dimethylpropane-1,2-diamine (CID 115131746) is 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N,2-dimethylpropane-1,2-diamine.
What is the SMILES notation for 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N,2-dimethylpropane-1,2-diamine?
The canonical SMILES for 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N,2-dimethylpropane-1,2-diamine is CN(c1ccc2c(c1)OCCCO2)C(C)(C)CN.
What is the InChIKey of 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N,2-dimethylpropane-1,2-diamine?
The InChIKey is CVEMNGTZVZSANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-14(2,10-15)16(3)11-5-6-12-13(9-11)18-8-4-7-17-12/h5-6,9H,4,7-8,10,15H2,1-3H3.
What are the key properties of 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N,2-dimethylpropane-1,2-diamine?
2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N,2-dimethylpropane-1,2-diamine has a molecular weight of 250.34 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N,2-dimethylpropane-1,2-diamine is sourced from PubChem (CID 115131746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).