N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpropan-1-amine

C14H21NO2 — CID 58080614

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H21NO2/c1-11(2)9-15-10-12-4-5-13-14(8-12)17-7-3-6-16-13/h4-5,8,11,15H,3,6-7,9-10H2,1-2H3
InChIKeyVSGPRHUFGHIVJJ-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.59
Rot. Bonds4

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpropan-1-amine

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpropan-1-amine (PubChem CID 58080614) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpropan-1-amine
PubChem CID58080614
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H21NO2/c1-11(2)9-15-10-12-4-5-13-14(8-12)17-7-3-6-16-13/h4-5,8,11,15H,3,6-7,9-10H2,1-2H3
InChIKeyVSGPRHUFGHIVJJ-UHFFFAOYSA-N
XLogP2.59
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-2-methylpropan-1-ol
CID 65034213
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propan-2-ol
CID 29187822
1-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913044
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanediamine
CID 115225690
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(methoxymethyl)methanamine
CID 115258498
2-methyl-N-[(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propan-1-amine
CID 58080517
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylbutane-1,4-diamine
CID 115203172
N'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-propan-2-ylpropane-1,3-diamine
CID 107441139
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-phenylpropan-1-amine
CID 43182085
(1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 94172257
(1R)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 94172256
1-(4-bromophenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine
CID 60870879

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpropan-1-amine?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpropan-1-amine (CID 58080614) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpropan-1-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpropan-1-amine?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpropan-1-amine is CC(C)CNCc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpropan-1-amine?
The InChIKey is VSGPRHUFGHIVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-11(2)9-15-10-12-4-5-13-14(8-12)17-7-3-6-16-13/h4-5,8,11,15H,3,6-7,9-10H2,1-2H3.
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpropan-1-amine?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpropan-1-amine has a molecular weight of 235.33 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpropan-1-amine is sourced from PubChem (CID 58080614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).