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

C17H28N2O2 — CID 60869172

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propan-2-yl-N-propylethane-1,2-diamine
SMILESCCCN(C(C)C)C(CN)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H28N2O2/c1-4-8-19(13(2)3)15(12-18)14-6-7-16-17(11-14)21-10-5-9-20-16/h6-7,11,13,15H,4-5,8-10,12,18H2,1-3H3
InChIKeyYNXMZHOIGGPHGA-UHFFFAOYSA-N
MW292.42 g/mol
LogP2.97
Rot. Bonds6

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propan-2-yl-N-propylethane-1,2-diamine (PubChem CID 60869172) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propan-2-yl-N-propylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propan-2-yl-N-propylethane-1,2-diamine
PubChem CID60869172
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propan-2-yl-N-propylethane-1,2-diamine
SMILESCCCN(C(C)C)C(CN)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H28N2O2/c1-4-8-19(13(2)3)15(12-18)14-6-7-16-17(11-14)21-10-5-9-20-16/h6-7,11,13,15H,4-5,8-10,12,18H2,1-3H3
InChIKeyYNXMZHOIGGPHGA-UHFFFAOYSA-N
XLogP2.97
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propan-2-yl-N-propylethane-1,2-diamine with MolForge

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-pentylethane-1,2-diamine
CID 60869742
1-(3-methylphenyl)-N-propan-2-yl-N-propylethane-1,2-diamine
CID 43269372
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine
CID 66516964
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 60869534
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoate
CID 62394868
1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-2-ol
CID 82080447
2-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-1-amine
CID 70125618
6-[(2S)-butan-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 89291173
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propylethane-1,2-diamine
CID 55030455
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)nonan-1-amine
CID 65447814
1-(1,3-benzodioxol-5-yl)-N-butyl-N-ethylethane-1,2-diamine
CID 43327444
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-prop-2-ynylethane-1,2-diamine
CID 65380967

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propan-2-yl-N-propylethane-1,2-diamine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propan-2-yl-N-propylethane-1,2-diamine (CID 60869172) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propan-2-yl-N-propylethane-1,2-diamine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propan-2-yl-N-propylethane-1,2-diamine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propan-2-yl-N-propylethane-1,2-diamine is CCCN(C(C)C)C(CN)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propan-2-yl-N-propylethane-1,2-diamine?
The InChIKey is YNXMZHOIGGPHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-4-8-19(13(2)3)15(12-18)14-6-7-16-17(11-14)21-10-5-9-20-16/h6-7,11,13,15H,4-5,8-10,12,18H2,1-3H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propan-2-yl-N-propylethane-1,2-diamine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propan-2-yl-N-propylethane-1,2-diamine has a molecular weight of 292.42 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propan-2-yl-N-propylethane-1,2-diamine is sourced from PubChem (CID 60869172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).