7-bromo-1'-propylspiro[3,4-dihydrochromene-2,4'-azepane]-4-amine

C17H25BrN2O — CID 114709337

IUPAC7-bromo-1'-propylspiro[3,4-dihydrochromene-2,4'-azepane]-4-amine
SMILESCCCN1CCCC2(CC1)CC(N)c1ccc(Br)cc1O2
InChIInChI=1S/C17H25BrN2O/c1-2-8-20-9-3-6-17(7-10-20)12-15(19)14-5-4-13(18)11-16(14)21-17/h4-5,11,15H,2-3,6-10,12,19H2,1H3
InChIKeyNIEDSVVPOQNYAT-UHFFFAOYSA-N
MW353.30 g/mol
LogP3.87
Rot. Bonds2

About 7-bromo-1'-propylspiro[3,4-dihydrochromene-2,4'-azepane]-4-amine

7-bromo-1'-propylspiro[3,4-dihydrochromene-2,4'-azepane]-4-amine (PubChem CID 114709337) has the molecular formula C17H25BrN2O and a molecular weight of 353.30 g/mol. Its IUPAC name is 7-bromo-1'-propylspiro[3,4-dihydrochromene-2,4'-azepane]-4-amine.

Molecular Properties

Compound Name7-bromo-1'-propylspiro[3,4-dihydrochromene-2,4'-azepane]-4-amine
PubChem CID114709337
Molecular FormulaC17H25BrN2O
Molecular Weight353.30 g/mol
Exact Mass352.12
IUPAC Name7-bromo-1'-propylspiro[3,4-dihydrochromene-2,4'-azepane]-4-amine
SMILESCCCN1CCCC2(CC1)CC(N)c1ccc(Br)cc1O2
InChIInChI=1S/C17H25BrN2O/c1-2-8-20-9-3-6-17(7-10-20)12-15(19)14-5-4-13(18)11-16(14)21-17/h4-5,11,15H,2-3,6-10,12,19H2,1H3
InChIKeyNIEDSVVPOQNYAT-UHFFFAOYSA-N
XLogP3.87
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1'-propylspiro[3,4-dihydrochromene-2,4'-azepane]-4-amine?
The IUPAC name of 7-bromo-1'-propylspiro[3,4-dihydrochromene-2,4'-azepane]-4-amine (CID 114709337) is 7-bromo-1'-propylspiro[3,4-dihydrochromene-2,4'-azepane]-4-amine.
What is the SMILES notation for 7-bromo-1'-propylspiro[3,4-dihydrochromene-2,4'-azepane]-4-amine?
The canonical SMILES for 7-bromo-1'-propylspiro[3,4-dihydrochromene-2,4'-azepane]-4-amine is CCCN1CCCC2(CC1)CC(N)c1ccc(Br)cc1O2.
What is the InChIKey of 7-bromo-1'-propylspiro[3,4-dihydrochromene-2,4'-azepane]-4-amine?
The InChIKey is NIEDSVVPOQNYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O/c1-2-8-20-9-3-6-17(7-10-20)12-15(19)14-5-4-13(18)11-16(14)21-17/h4-5,11,15H,2-3,6-10,12,19H2,1H3.
What are the key properties of 7-bromo-1'-propylspiro[3,4-dihydrochromene-2,4'-azepane]-4-amine?
7-bromo-1'-propylspiro[3,4-dihydrochromene-2,4'-azepane]-4-amine has a molecular weight of 353.30 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1'-propylspiro[3,4-dihydrochromene-2,4'-azepane]-4-amine is sourced from PubChem (CID 114709337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).