N-(2-methylpropyl)-1,5-dihydro-2,4-benzodioxepin-3-amine

C13H19NO2 — CID 4153853

IUPACN-(2-methylpropyl)-1,5-dihydro-2,4-benzodioxepin-3-amine
SMILESCC(C)CNC1OCc2ccccc2CO1
InChIInChI=1S/C13H19NO2/c1-10(2)7-14-13-15-8-11-5-3-4-6-12(11)9-16-13/h3-6,10,13-14H,7-9H2,1-2H3
InChIKeyPVGCFHBJSPKDLC-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.26
Rot. Bonds3

About N-(2-methylpropyl)-1,5-dihydro-2,4-benzodioxepin-3-amine

N-(2-methylpropyl)-1,5-dihydro-2,4-benzodioxepin-3-amine (PubChem CID 4153853) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is N-(2-methylpropyl)-1,5-dihydro-2,4-benzodioxepin-3-amine.

Molecular Properties

Compound NameN-(2-methylpropyl)-1,5-dihydro-2,4-benzodioxepin-3-amine
PubChem CID4153853
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC NameN-(2-methylpropyl)-1,5-dihydro-2,4-benzodioxepin-3-amine
SMILESCC(C)CNC1OCc2ccccc2CO1
InChIInChI=1S/C13H19NO2/c1-10(2)7-14-13-15-8-11-5-3-4-6-12(11)9-16-13/h3-6,10,13-14H,7-9H2,1-2H3
InChIKeyPVGCFHBJSPKDLC-UHFFFAOYSA-N
XLogP2.26
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-((1,5-Dihydrobenzo[e][1,3]dioxepin-3-yl)methyl)cyclohexanamine
CID 749536
benzyl N-(2-methylpropyl)carbamate
CID 14568365
(5,9-Dihydro-6,8-dioxa-benzocyclohepten-7-ylmethyl)-isobutyl-amine hydrochloride
CID 16192657
N-((1,5-Dihydrobenzo[e][1,3]dioxepin-3-yl)methyl)-3-methylbutan-1-amine
CID 1974554
(5,9-Dihydro-6,8-dioxa-benzocyclohepten-7-ylmethyl)-isobutyl-amine
CID 748680
N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-N-hexylamine
CID 4448271
(5,9-Dihydro-6,8-dioxa-benzocyclohepten-7-yl-methyl)-(3-methyl-butyl)-amine hydrochloride
CID 11979289
N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-N-ethylethanamine
CID 877165
Allyl-(5,9-dihydro-6,8-dioxa-benzocyclohepten-7-ylmethyl)-amine
CID 1914077
benzyl N-(1-methoxy-2-methylpropyl)carbamate
CID 15693295
N-[[1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl]oxymethyl]ethanamine
CID 123656424
N-[[(1S,2S)-1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl]oxymethyl]ethanamine
CID 163921700

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-1,5-dihydro-2,4-benzodioxepin-3-amine?
The IUPAC name of N-(2-methylpropyl)-1,5-dihydro-2,4-benzodioxepin-3-amine (CID 4153853) is N-(2-methylpropyl)-1,5-dihydro-2,4-benzodioxepin-3-amine.
What is the SMILES notation for N-(2-methylpropyl)-1,5-dihydro-2,4-benzodioxepin-3-amine?
The canonical SMILES for N-(2-methylpropyl)-1,5-dihydro-2,4-benzodioxepin-3-amine is CC(C)CNC1OCc2ccccc2CO1.
What is the InChIKey of N-(2-methylpropyl)-1,5-dihydro-2,4-benzodioxepin-3-amine?
The InChIKey is PVGCFHBJSPKDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-10(2)7-14-13-15-8-11-5-3-4-6-12(11)9-16-13/h3-6,10,13-14H,7-9H2,1-2H3.
What are the key properties of N-(2-methylpropyl)-1,5-dihydro-2,4-benzodioxepin-3-amine?
N-(2-methylpropyl)-1,5-dihydro-2,4-benzodioxepin-3-amine has a molecular weight of 221.30 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-1,5-dihydro-2,4-benzodioxepin-3-amine is sourced from PubChem (CID 4153853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).