4-bromo-N-[3-(ethylamino)propoxy]-1a-phenyl-1H-cyclopropa[b]chromen-7-amine

C21H23BrN2O2 — CID 57225758

IUPAC4-bromo-N-[3-(ethylamino)propoxy]-1a-phenyl-1H-cyclopropa[b]chromen-7-amine
SMILESCCNCCCONC1=C2CC2(c2ccccc2)Oc2cc(Br)ccc21
InChIInChI=1S/C21H23BrN2O2/c1-2-23-11-6-12-25-24-20-17-10-9-16(22)13-19(17)26-21(14-18(20)21)15-7-4-3-5-8-15/h3-5,7-10,13,23-24H,2,6,11-12,14H2,1H3
InChIKeyHAWSHULTTMZDHQ-UHFFFAOYSA-N
MW415.33 g/mol
LogP4.37
Rot. Bonds8

About 4-bromo-N-[3-(ethylamino)propoxy]-1a-phenyl-1H-cyclopropa[b]chromen-7-amine

4-bromo-N-[3-(ethylamino)propoxy]-1a-phenyl-1H-cyclopropa[b]chromen-7-amine (PubChem CID 57225758) has the molecular formula C21H23BrN2O2 and a molecular weight of 415.33 g/mol. Its IUPAC name is 4-bromo-N-[3-(ethylamino)propoxy]-1a-phenyl-1H-cyclopropa[b]chromen-7-amine.

Molecular Properties

Compound Name4-bromo-N-[3-(ethylamino)propoxy]-1a-phenyl-1H-cyclopropa[b]chromen-7-amine
PubChem CID57225758
Molecular FormulaC21H23BrN2O2
Molecular Weight415.33 g/mol
Exact Mass414.09
IUPAC Name4-bromo-N-[3-(ethylamino)propoxy]-1a-phenyl-1H-cyclopropa[b]chromen-7-amine
SMILESCCNCCCONC1=C2CC2(c2ccccc2)Oc2cc(Br)ccc21
InChIInChI=1S/C21H23BrN2O2/c1-2-23-11-6-12-25-24-20-17-10-9-16(22)13-19(17)26-21(14-18(20)21)15-7-4-3-5-8-15/h3-5,7-10,13,23-24H,2,6,11-12,14H2,1H3
InChIKeyHAWSHULTTMZDHQ-UHFFFAOYSA-N
XLogP4.37
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(ethylamino)propoxy]-1a-phenyl-1H-cyclopropa[b]chromen-7-amine?
The IUPAC name of 4-bromo-N-[3-(ethylamino)propoxy]-1a-phenyl-1H-cyclopropa[b]chromen-7-amine (CID 57225758) is 4-bromo-N-[3-(ethylamino)propoxy]-1a-phenyl-1H-cyclopropa[b]chromen-7-amine.
What is the SMILES notation for 4-bromo-N-[3-(ethylamino)propoxy]-1a-phenyl-1H-cyclopropa[b]chromen-7-amine?
The canonical SMILES for 4-bromo-N-[3-(ethylamino)propoxy]-1a-phenyl-1H-cyclopropa[b]chromen-7-amine is CCNCCCONC1=C2CC2(c2ccccc2)Oc2cc(Br)ccc21.
What is the InChIKey of 4-bromo-N-[3-(ethylamino)propoxy]-1a-phenyl-1H-cyclopropa[b]chromen-7-amine?
The InChIKey is HAWSHULTTMZDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O2/c1-2-23-11-6-12-25-24-20-17-10-9-16(22)13-19(17)26-21(14-18(20)21)15-7-4-3-5-8-15/h3-5,7-10,13,23-24H,2,6,11-12,14H2,1H3.
What are the key properties of 4-bromo-N-[3-(ethylamino)propoxy]-1a-phenyl-1H-cyclopropa[b]chromen-7-amine?
4-bromo-N-[3-(ethylamino)propoxy]-1a-phenyl-1H-cyclopropa[b]chromen-7-amine has a molecular weight of 415.33 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(ethylamino)propoxy]-1a-phenyl-1H-cyclopropa[b]chromen-7-amine is sourced from PubChem (CID 57225758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).