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

C12H16ClNO2 — CID 117356326

IUPAC3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
SMILESNCCCc1ccc2c(c1Cl)OCCCO2
InChIInChI=1S/C12H16ClNO2/c13-11-9(3-1-6-14)4-5-10-12(11)16-8-2-7-15-10/h4-5H,1-3,6-8,14H2
InChIKeyCAZIZXUEKHSAMU-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.39
Rot. Bonds3

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

3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine (PubChem CID 117356326) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine.

Molecular Properties

Compound Name3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
PubChem CID117356326
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
SMILESNCCCc1ccc2c(c1Cl)OCCCO2
InChIInChI=1S/C12H16ClNO2/c13-11-9(3-1-6-14)4-5-10-12(11)16-8-2-7-15-10/h4-5H,1-3,6-8,14H2
InChIKeyCAZIZXUEKHSAMU-UHFFFAOYSA-N
XLogP2.39
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117343355
4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine
CID 117483666
3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine
CID 117356338
4-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine
CID 117413721
6-chloro-7-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117351753
(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 117289542
O-[(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine
CID 117307229
8-(3-aminopropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117319795
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117356342
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]pyrrolidine
CID 117422989
9-(4-aminobutyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde
CID 117376028
3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-amine
CID 117403455

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine?
The IUPAC name of 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine (CID 117356326) is 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine.
What is the SMILES notation for 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine?
The canonical SMILES for 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine is NCCCc1ccc2c(c1Cl)OCCCO2.
What is the InChIKey of 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine?
The InChIKey is CAZIZXUEKHSAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c13-11-9(3-1-6-14)4-5-10-12(11)16-8-2-7-15-10/h4-5H,1-3,6-8,14H2.
What are the key properties of 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine?
3-(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 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine is sourced from PubChem (CID 117356326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).