4-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-tert-butylbutan-1-amine

C17H26BrNO2 — CID 65305582

IUPAC4-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-tert-butylbutan-1-amine
SMILESCC(C)(C)NCCCCc1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C17H26BrNO2/c1-17(2,3)19-8-5-4-7-13-11-15-16(12-14(13)18)21-10-6-9-20-15/h11-12,19H,4-10H2,1-3H3
InChIKeyBSADCUINOUGYNR-UHFFFAOYSA-N
MW356.30 g/mol
LogP4.32
Rot. Bonds5

About 4-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-tert-butylbutan-1-amine

4-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-tert-butylbutan-1-amine (PubChem CID 65305582) has the molecular formula C17H26BrNO2 and a molecular weight of 356.30 g/mol. Its IUPAC name is 4-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-tert-butylbutan-1-amine.

Molecular Properties

Compound Name4-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-tert-butylbutan-1-amine
PubChem CID65305582
Molecular FormulaC17H26BrNO2
Molecular Weight356.30 g/mol
Exact Mass355.11
IUPAC Name4-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-tert-butylbutan-1-amine
SMILESCC(C)(C)NCCCCc1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C17H26BrNO2/c1-17(2,3)19-8-5-4-7-13-11-15-16(12-14(13)18)21-10-6-9-20-15/h11-12,19H,4-10H2,1-3H3
InChIKeyBSADCUINOUGYNR-UHFFFAOYSA-N
XLogP4.32
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-tert-butylbutan-1-amine?
The IUPAC name of 4-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-tert-butylbutan-1-amine (CID 65305582) is 4-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-tert-butylbutan-1-amine.
What is the SMILES notation for 4-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-tert-butylbutan-1-amine?
The canonical SMILES for 4-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-tert-butylbutan-1-amine is CC(C)(C)NCCCCc1cc2c(cc1Br)OCCCO2.
What is the InChIKey of 4-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-tert-butylbutan-1-amine?
The InChIKey is BSADCUINOUGYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO2/c1-17(2,3)19-8-5-4-7-13-11-15-16(12-14(13)18)21-10-6-9-20-15/h11-12,19H,4-10H2,1-3H3.
What are the key properties of 4-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-tert-butylbutan-1-amine?
4-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-tert-butylbutan-1-amine has a molecular weight of 356.30 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-tert-butylbutan-1-amine is sourced from PubChem (CID 65305582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).