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

C17H28N2O2 — CID 60869742

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-pentylethane-1,2-diamine
SMILESCCCCCN(C)C(CN)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H28N2O2/c1-3-4-5-9-19(2)15(13-18)14-7-8-16-17(12-14)21-11-6-10-20-16/h7-8,12,15H,3-6,9-11,13,18H2,1-2H3
InChIKeyNXYILPXNUYUHRM-UHFFFAOYSA-N
MW292.42 g/mol
LogP2.97
Rot. Bonds7

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-pentylethane-1,2-diamine (PubChem CID 60869742) 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-methyl-N-pentylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-pentylethane-1,2-diamine
PubChem CID60869742
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-pentylethane-1,2-diamine
SMILESCCCCCN(C)C(CN)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H28N2O2/c1-3-4-5-9-19(2)15(13-18)14-7-8-16-17(12-14)21-11-6-10-20-16/h7-8,12,15H,3-6,9-11,13,18H2,1-2H3
InChIKeyNXYILPXNUYUHRM-UHFFFAOYSA-N
XLogP2.97
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylethane-1,2-diamine
CID 43804484
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propan-2-yl-N-propylethane-1,2-diamine
CID 60869172
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)nonan-1-amine
CID 65447814
N-methyl-N-pentyl-1-(4-propan-2-ylphenyl)ethane-1,2-diamine
CID 43294635
1-(3-bromo-4-methylphenyl)-N-methyl-N-pentylethane-1,2-diamine
CID 105404728
1-(1,3-benzodioxol-5-yl)-N-butyl-N-ethylethane-1,2-diamine
CID 43327444
1-(furan-3-yl)-N-methyl-N-pentylethane-1,2-diamine
CID 63208199
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pentoxyethanamine
CID 43275048
1-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-pentylethane-1,2-diamine
CID 43294662
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine
CID 66516964
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-1-amine
CID 28979698
1-(3,5-dichlorophenyl)-N-methyl-N-pentylethane-1,2-diamine
CID 54919770

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-pentylethane-1,2-diamine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-pentylethane-1,2-diamine (CID 60869742) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-pentylethane-1,2-diamine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-pentylethane-1,2-diamine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-pentylethane-1,2-diamine is CCCCCN(C)C(CN)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-pentylethane-1,2-diamine?
The InChIKey is NXYILPXNUYUHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-3-4-5-9-19(2)15(13-18)14-7-8-16-17(12-14)21-11-6-10-20-16/h7-8,12,15H,3-6,9-11,13,18H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-pentylethane-1,2-diamine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-pentylethane-1,2-diamine has a molecular weight of 292.42 g/mol, XLogP of 2.97, 7 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-methyl-N-pentylethane-1,2-diamine is sourced from PubChem (CID 60869742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).