3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine

C12H16ClNO2 — CID 117356338

IUPAC3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine
SMILESNCCCc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C12H16ClNO2/c13-10-8-12-11(15-5-2-6-16-12)7-9(10)3-1-4-14/h7-8H,1-6,14H2
InChIKeyLZKLNANIWMNHBS-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.39
Rot. Bonds3

About 3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine

3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine (PubChem CID 117356338) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine.

Molecular Properties

Compound Name3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine
PubChem CID117356338
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine
SMILESNCCCc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C12H16ClNO2/c13-10-8-12-11(15-5-2-6-16-12)7-9(10)3-1-4-14/h7-8H,1-6,14H2
InChIKeyLZKLNANIWMNHBS-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

8-(3-aminopropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117319795
6-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methylhexan-1-amine
CID 65308369
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117356326
5-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethylpentan-1-amine
CID 65305381
N-[4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butyl]cyclopropanamine
CID 65305430
3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-amine
CID 117403455
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanesulfonyl chloride
CID 117478457
4-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]butan-1-amine
CID 117421949
3-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-amine
CID 117359483
2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)oxy]ethanamine
CID 84704111
3-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117356330
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanamine
CID 43143769

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine?
The IUPAC name of 3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine (CID 117356338) is 3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine.
What is the SMILES notation for 3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine?
The canonical SMILES for 3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine is NCCCc1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of 3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine?
The InChIKey is LZKLNANIWMNHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c13-10-8-12-11(15-5-2-6-16-12)7-9(10)3-1-4-14/h7-8H,1-6,14H2.
What are the key properties of 3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine?
3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-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-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine is sourced from PubChem (CID 117356338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).