3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethoxypropan-1-amine

C14H21NO4 — CID 94695521

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethoxypropan-1-amine
SMILESCOC(CCN)(OC)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H21NO4/c1-16-14(17-2,6-7-15)11-4-5-12-13(10-11)19-9-3-8-18-12/h4-5,10H,3,6-9,15H2,1-2H3
InChIKeyKEHFDFVNTAXFCK-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.64
Rot. Bonds5

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethoxypropan-1-amine

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethoxypropan-1-amine (PubChem CID 94695521) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethoxypropan-1-amine.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethoxypropan-1-amine
PubChem CID94695521
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethoxypropan-1-amine
SMILESCOC(CCN)(OC)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H21NO4/c1-16-14(17-2,6-7-15)11-4-5-12-13(10-11)19-9-3-8-18-12/h4-5,10H,3,6-9,15H2,1-2H3
InChIKeyKEHFDFVNTAXFCK-UHFFFAOYSA-N
XLogP1.64
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-dihydro-2H-chromen-6-yl)-4,4-dimethoxybutan-1-amine
CID 98017830
4-amino-2-(1,3-benzodioxol-5-yl)butan-2-ol
CID 82395145
8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene
CID 10557117
2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropane-1,2-diamine
CID 115131610
4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylhexan-1-ol
CID 66090784
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)hex-5-en-2-ol
CID 113437962
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxybutanoic acid
CID 62395413
N-(methoxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 115258197
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methoxy-N,3-dimethylbutan-1-amine
CID 103026386
methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(ethylamino)propanoate
CID 54918112
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-yl]piperazine
CID 95479293
3-(3,4-dihydro-2H-chromen-6-yl)-3,3-difluoropropan-1-amine
CID 116838573

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethoxypropan-1-amine?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethoxypropan-1-amine (CID 94695521) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethoxypropan-1-amine.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethoxypropan-1-amine?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethoxypropan-1-amine is COC(CCN)(OC)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethoxypropan-1-amine?
The InChIKey is KEHFDFVNTAXFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-16-14(17-2,6-7-15)11-4-5-12-13(10-11)19-9-3-8-18-12/h4-5,10H,3,6-9,15H2,1-2H3.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethoxypropan-1-amine?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethoxypropan-1-amine has a molecular weight of 267.32 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethoxypropan-1-amine is sourced from PubChem (CID 94695521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).