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

C13H16ClNO2 — CID 43152826

IUPAC(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclopropylmethanamine
SMILESNC(c1cc2c(cc1Cl)OCCCO2)C1CC1
InChIInChI=1S/C13H16ClNO2/c14-10-7-12-11(16-4-1-5-17-12)6-9(10)13(15)8-2-3-8/h6-8,13H,1-5,15H2
InChIKeyCDWNJFHTOJVBEN-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.91
Rot. Bonds2

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

(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclopropylmethanamine (PubChem CID 43152826) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclopropylmethanamine.

Molecular Properties

Compound Name(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclopropylmethanamine
PubChem CID43152826
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclopropylmethanamine
SMILESNC(c1cc2c(cc1Cl)OCCCO2)C1CC1
InChIInChI=1S/C13H16ClNO2/c14-10-7-12-11(16-4-1-5-17-12)6-9(10)13(15)8-2-3-8/h6-8,13H,1-5,15H2
InChIKeyCDWNJFHTOJVBEN-UHFFFAOYSA-N
XLogP2.91
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclopentylmethanamine
CID 43152830
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-cyclopentylmethanamine
CID 43152791
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(oxan-3-yl)methanamine
CID 63011221
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyclopropylethanamine
CID 55031996
7-chloro-8-[chloro(cyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433297
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(oxan-4-yl)methanamine
CID 62905836
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol
CID 61083339
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-chlorofuran-2-yl)methanamine
CID 106684046
(1R)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine
CID 82758605
(6-bromo-1,3-benzodioxol-5-yl)-cyclopropylmethanamine
CID 3979653
3-amino-3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117431951
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-propylpentan-1-amine
CID 82985278

Frequently Asked Questions

What is the IUPAC name of (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclopropylmethanamine?
The IUPAC name of (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclopropylmethanamine (CID 43152826) is (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclopropylmethanamine.
What is the SMILES notation for (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclopropylmethanamine?
The canonical SMILES for (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclopropylmethanamine is NC(c1cc2c(cc1Cl)OCCCO2)C1CC1.
What is the InChIKey of (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclopropylmethanamine?
The InChIKey is CDWNJFHTOJVBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c14-10-7-12-11(16-4-1-5-17-12)6-9(10)13(15)8-2-3-8/h6-8,13H,1-5,15H2.
What are the key properties of (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclopropylmethanamine?
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclopropylmethanamine has a molecular weight of 253.73 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclopropylmethanamine is sourced from PubChem (CID 43152826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).