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

C15H20BrNO2 — CID 107000925

IUPAC(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,2-dimethylcyclopropyl)methanamine
SMILESCC1(C)CC1C(N)c1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C15H20BrNO2/c1-15(2)8-10(15)14(17)9-6-12-13(7-11(9)16)19-5-3-4-18-12/h6-7,10,14H,3-5,8,17H2,1-2H3
InChIKeyWSUUDRSNHKSVAL-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.66
Rot. Bonds2

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

(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,2-dimethylcyclopropyl)methanamine (PubChem CID 107000925) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,2-dimethylcyclopropyl)methanamine.

Molecular Properties

Compound Name(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,2-dimethylcyclopropyl)methanamine
PubChem CID107000925
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,2-dimethylcyclopropyl)methanamine
SMILESCC1(C)CC1C(N)c1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C15H20BrNO2/c1-15(2)8-10(15)14(17)9-6-12-13(7-11(9)16)19-5-3-4-18-12/h6-7,10,14H,3-5,8,17H2,1-2H3
InChIKeyWSUUDRSNHKSVAL-UHFFFAOYSA-N
XLogP3.66
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(oxan-4-yl)methanamine
CID 62905836
7-bromo-8-[bromo-(2,2,3,3-tetramethylcyclopropyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 66477143
7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 84712960
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butan-1-amine
CID 43152851
(6-bromo-1,3-benzodioxol-5-yl)-cyclopropylmethanamine
CID 3979653
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylpentan-1-amine
CID 114874205
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-chlorofuran-2-yl)methanamine
CID 106684047
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-methylfuran-3-yl)methanamine
CID 43464699
(R)-(6-bromo-1,3-benzodioxol-5-yl)-(oxan-4-yl)methanamine
CID 171250777
7-bromo-8-(1-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433286
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-amine
CID 43131945
(4-bromo-5-chloro-2-fluorophenyl)-(2,2-dimethylcyclopropyl)methanamine
CID 107001430

Frequently Asked Questions

What is the IUPAC name of (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,2-dimethylcyclopropyl)methanamine?
The IUPAC name of (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,2-dimethylcyclopropyl)methanamine (CID 107000925) is (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,2-dimethylcyclopropyl)methanamine.
What is the SMILES notation for (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,2-dimethylcyclopropyl)methanamine?
The canonical SMILES for (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,2-dimethylcyclopropyl)methanamine is CC1(C)CC1C(N)c1cc2c(cc1Br)OCCCO2.
What is the InChIKey of (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,2-dimethylcyclopropyl)methanamine?
The InChIKey is WSUUDRSNHKSVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-15(2)8-10(15)14(17)9-6-12-13(7-11(9)16)19-5-3-4-18-12/h6-7,10,14H,3-5,8,17H2,1-2H3.
What are the key properties of (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,2-dimethylcyclopropyl)methanamine?
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,2-dimethylcyclopropyl)methanamine has a molecular weight of 326.23 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,2-dimethylcyclopropyl)methanamine is sourced from PubChem (CID 107000925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).