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

C12H14ClNO2 — CID 117351921

IUPAC1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropan-1-amine
SMILESNC1(c2ccc3c(c2Cl)OCCCO3)CC1
InChIInChI=1S/C12H14ClNO2/c13-10-8(12(14)4-5-12)2-3-9-11(10)16-7-1-6-15-9/h2-3H,1,4-7,14H2
InChIKeyLGFAHXXUMWVFHA-UHFFFAOYSA-N
MW239.70 g/mol
LogP2.45
Rot. Bonds1

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

1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropan-1-amine (PubChem CID 117351921) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropan-1-amine.

Molecular Properties

Compound Name1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropan-1-amine
PubChem CID117351921
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropan-1-amine
SMILESNC1(c2ccc3c(c2Cl)OCCCO3)CC1
InChIInChI=1S/C12H14ClNO2/c13-10-8(12(14)4-5-12)2-3-9-11(10)16-7-1-6-15-9/h2-3H,1,4-7,14H2
InChIKeyLGFAHXXUMWVFHA-UHFFFAOYSA-N
XLogP2.45
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentan-1-amine
CID 117422887
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropan-1-amine
CID 117324379
1-(4-chloro-1,3-benzodioxol-5-yl)cyclohexan-1-amine
CID 117387400
[1-(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methanamine
CID 117423233
1-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentan-1-amine
CID 117412878
1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentan-1-amine
CID 117440825
1-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclohexan-1-amine
CID 117482710
1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclohexan-1-amine
CID 117467764
1-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropan-1-amine
CID 84799992
1-(5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropan-1-amine
CID 84796229
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrrolidine
CID 117387306
1-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopentan-1-amine
CID 117422901

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropan-1-amine?
The IUPAC name of 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropan-1-amine (CID 117351921) is 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropan-1-amine.
What is the SMILES notation for 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropan-1-amine?
The canonical SMILES for 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropan-1-amine is NC1(c2ccc3c(c2Cl)OCCCO3)CC1.
What is the InChIKey of 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropan-1-amine?
The InChIKey is LGFAHXXUMWVFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c13-10-8(12(14)4-5-12)2-3-9-11(10)16-7-1-6-15-9/h2-3H,1,4-7,14H2.
What are the key properties of 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropan-1-amine?
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropan-1-amine has a molecular weight of 239.70 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropan-1-amine is sourced from PubChem (CID 117351921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).