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

C15H20BrNO3 — CID 62905836

IUPAC(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(oxan-4-yl)methanamine
SMILESNC(c1cc2c(cc1Br)OCCCO2)C1CCOCC1
InChIInChI=1S/C15H20BrNO3/c16-12-9-14-13(19-4-1-5-20-14)8-11(12)15(17)10-2-6-18-7-3-10/h8-10,15H,1-7,17H2
InChIKeyHVIOONGOONHZNL-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.04
Rot. Bonds2

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

(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(oxan-4-yl)methanamine (PubChem CID 62905836) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(oxan-4-yl)methanamine.

Molecular Properties

Compound Name(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(oxan-4-yl)methanamine
PubChem CID62905836
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(oxan-4-yl)methanamine
SMILESNC(c1cc2c(cc1Br)OCCCO2)C1CCOCC1
InChIInChI=1S/C15H20BrNO3/c16-12-9-14-13(19-4-1-5-20-14)8-11(12)15(17)10-2-6-18-7-3-10/h8-10,15H,1-7,17H2
InChIKeyHVIOONGOONHZNL-UHFFFAOYSA-N
XLogP3.04
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-(6-bromo-1,3-benzodioxol-5-yl)-(oxan-4-yl)methanamine
CID 171250777
(6-bromo-1,3-benzodioxol-5-yl)-cyclopropylmethanamine
CID 3979653
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclopropylmethanamine
CID 43152826
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,2-dimethylcyclopropyl)methanamine
CID 107000925
(S)-(2-bromo-4-chlorophenyl)-(oxan-4-yl)methanamine
CID 131257336
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclopentylmethanamine
CID 43152830
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(oxolan-3-yl)methanamine
CID 61276605
(R)-(2-bromo-5-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171247641
5-[amino(oxan-4-yl)methyl]-6-bromo-1,3-dihydrobenzimidazol-2-one
CID 62906373
7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 84712960
(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

Frequently Asked Questions

What is the IUPAC name of (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(oxan-4-yl)methanamine?
The IUPAC name of (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(oxan-4-yl)methanamine (CID 62905836) is (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(oxan-4-yl)methanamine.
What is the SMILES notation for (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(oxan-4-yl)methanamine?
The canonical SMILES for (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(oxan-4-yl)methanamine is NC(c1cc2c(cc1Br)OCCCO2)C1CCOCC1.
What is the InChIKey of (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(oxan-4-yl)methanamine?
The InChIKey is HVIOONGOONHZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c16-12-9-14-13(19-4-1-5-20-14)8-11(12)15(17)10-2-6-18-7-3-10/h8-10,15H,1-7,17H2.
What are the key properties of (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(oxan-4-yl)methanamine?
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(oxan-4-yl)methanamine has a molecular weight of 342.23 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(oxan-4-yl)methanamine is sourced from PubChem (CID 62905836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).