2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine

C12H16ClNO2 — CID 117356342

IUPAC2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
SMILESCC(CN)c1ccc2c(c1Cl)OCCCO2
InChIInChI=1S/C12H16ClNO2/c1-8(7-14)9-3-4-10-12(11(9)13)16-6-2-5-15-10/h3-4,8H,2,5-7,14H2,1H3
InChIKeyXVNCRGUGGRVAAR-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.56
Rot. Bonds2

About 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine (PubChem CID 117356342) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine.

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
PubChem CID117356342
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
SMILESCC(CN)c1ccc2c(c1Cl)OCCCO2
InChIInChI=1S/C12H16ClNO2/c1-8(7-14)9-3-4-10-12(11(9)13)16-6-2-5-15-10/h3-4,8H,2,5-7,14H2,1H3
InChIKeyXVNCRGUGGRVAAR-UHFFFAOYSA-N
XLogP2.56
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117343376
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117432680
6-(1-aminopropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde
CID 117342165
7-(4-aminobutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol
CID 117346970
2-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117392870
2-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117316293
3-amino-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117397479
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117356326
7-(1-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol
CID 117298696
2-(4-bromo-1,3-benzodioxol-5-yl)propan-1-amine
CID 117398356
2-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine
CID 117483710
6-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-ol
CID 117319949

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine?
The IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine (CID 117356342) is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine.
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine is CC(CN)c1ccc2c(c1Cl)OCCCO2.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine?
The InChIKey is XVNCRGUGGRVAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-8(7-14)9-3-4-10-12(11(9)13)16-6-2-5-15-10/h3-4,8H,2,5-7,14H2,1H3.
What are the key properties of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine?
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine has a molecular weight of 241.72 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine is sourced from PubChem (CID 117356342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).