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

C15H20ClNO3 — CID 63011221

IUPAC(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(oxan-3-yl)methanamine
SMILESNC(c1cc2c(cc1Cl)OCCCO2)C1CCCOC1
InChIInChI=1S/C15H20ClNO3/c16-12-8-14-13(19-5-2-6-20-14)7-11(12)15(17)10-3-1-4-18-9-10/h7-8,10,15H,1-6,9,17H2
InChIKeySTKVVMMZFBTJGN-UHFFFAOYSA-N
MW297.78 g/mol
LogP2.93
Rot. Bonds2

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

(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(oxan-3-yl)methanamine (PubChem CID 63011221) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(oxan-3-yl)methanamine.

Molecular Properties

Compound Name(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(oxan-3-yl)methanamine
PubChem CID63011221
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(oxan-3-yl)methanamine
SMILESNC(c1cc2c(cc1Cl)OCCCO2)C1CCCOC1
InChIInChI=1S/C15H20ClNO3/c16-12-8-14-13(19-5-2-6-20-14)7-11(12)15(17)10-3-1-4-18-9-10/h7-8,10,15H,1-6,9,17H2
InChIKeySTKVVMMZFBTJGN-UHFFFAOYSA-N
XLogP2.93
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclopentylmethanamine
CID 43152830
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclopropylmethanamine
CID 43152826
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-cyclopentylmethanamine
CID 43152791
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
(4-chloro-3-fluorophenyl)-(oxan-3-yl)methanamine
CID 107996101
(2-chloro-4-methylphenyl)-(oxolan-3-yl)methanamine
CID 106857610
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-piperidin-3-ylmethanol
CID 43330491
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol
CID 61083339
(3,5-dibromophenyl)-(oxan-3-yl)methanamine
CID 107978057
(2-bromo-4-fluorophenyl)-(oxan-3-yl)methanamine
CID 107138851

Frequently Asked Questions

What is the IUPAC name of (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(oxan-3-yl)methanamine?
The IUPAC name of (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(oxan-3-yl)methanamine (CID 63011221) is (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(oxan-3-yl)methanamine.
What is the SMILES notation for (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(oxan-3-yl)methanamine?
The canonical SMILES for (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(oxan-3-yl)methanamine is NC(c1cc2c(cc1Cl)OCCCO2)C1CCCOC1.
What is the InChIKey of (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(oxan-3-yl)methanamine?
The InChIKey is STKVVMMZFBTJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c16-12-8-14-13(19-5-2-6-20-14)7-11(12)15(17)10-3-1-4-18-9-10/h7-8,10,15H,1-6,9,17H2.
What are the key properties of (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(oxan-3-yl)methanamine?
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(oxan-3-yl)methanamine has a molecular weight of 297.78 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(oxan-3-yl)methanamine is sourced from PubChem (CID 63011221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).