1-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropyl]ethanamine

C14H18ClNO2 — CID 117422974

IUPAC1-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropyl]ethanamine
SMILESCC(N)C1(c2ccc(Cl)c3c2OCCCO3)CC1
InChIInChI=1S/C14H18ClNO2/c1-9(16)14(5-6-14)10-3-4-11(15)13-12(10)17-7-2-8-18-13/h3-4,9H,2,5-8,16H2,1H3
InChIKeyNLQLUDCXBZBVSU-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.88
Rot. Bonds2

About 1-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropyl]ethanamine

1-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropyl]ethanamine (PubChem CID 117422974) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 1-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropyl]ethanamine.

Molecular Properties

Compound Name1-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropyl]ethanamine
PubChem CID117422974
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name1-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropyl]ethanamine
SMILESCC(N)C1(c2ccc(Cl)c3c2OCCCO3)CC1
InChIInChI=1S/C14H18ClNO2/c1-9(16)14(5-6-14)10-3-4-11(15)13-12(10)17-7-2-8-18-13/h3-4,9H,2,5-8,16H2,1H3
InChIKeyNLQLUDCXBZBVSU-UHFFFAOYSA-N
XLogP2.88
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanamine
CID 117452423
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropane-1-carboxylic acid
CID 117425109
1-[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]ethanamine
CID 117480230
6-[1-(1-aminoethyl)cyclopropyl]-2,3-dihydro-1,4-benzodioxin-5-ol
CID 117342273
1-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanamine
CID 117497116
1-[1-(5-bromo-2-chlorophenyl)cyclopropyl]ethanamine
CID 117439047
6-[1-(1-aminoethyl)cyclopropyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117376486
6-[1-(1-aminoethyl)cyclopropyl]-3-chloro-2-methoxyphenol
CID 117356185
2-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)acetic acid
CID 117397450
1-[1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]ethanamine
CID 117452425
1-[1-[3-chloro-2-(fluoromethyl)phenyl]cyclopropyl]ethanamine
CID 117327900
1-[1-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]ethanamine
CID 117456224

Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropyl]ethanamine?
The IUPAC name of 1-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropyl]ethanamine (CID 117422974) is 1-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropyl]ethanamine.
What is the SMILES notation for 1-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropyl]ethanamine?
The canonical SMILES for 1-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropyl]ethanamine is CC(N)C1(c2ccc(Cl)c3c2OCCCO3)CC1.
What is the InChIKey of 1-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropyl]ethanamine?
The InChIKey is NLQLUDCXBZBVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-9(16)14(5-6-14)10-3-4-11(15)13-12(10)17-7-2-8-18-13/h3-4,9H,2,5-8,16H2,1H3.
What are the key properties of 1-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropyl]ethanamine?
1-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropyl]ethanamine has a molecular weight of 267.76 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropyl]ethanamine is sourced from PubChem (CID 117422974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).