6-bromo-N-(3-pyrazol-1-ylpropyl)-3,4-dihydro-2H-chromen-4-amine

C15H18BrN3O — CID 115708570

IUPAC6-bromo-N-(3-pyrazol-1-ylpropyl)-3,4-dihydro-2H-chromen-4-amine
SMILESBrc1ccc2c(c1)C(NCCCn1cccn1)CCO2
InChIInChI=1S/C15H18BrN3O/c16-12-3-4-15-13(11-12)14(5-10-20-15)17-6-1-8-19-9-2-7-18-19/h2-4,7,9,11,14,17H,1,5-6,8,10H2
InChIKeyWYXNOURNQVCCOR-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.15
Rot. Bonds5

About 6-bromo-N-(3-pyrazol-1-ylpropyl)-3,4-dihydro-2H-chromen-4-amine

6-bromo-N-(3-pyrazol-1-ylpropyl)-3,4-dihydro-2H-chromen-4-amine (PubChem CID 115708570) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is 6-bromo-N-(3-pyrazol-1-ylpropyl)-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound Name6-bromo-N-(3-pyrazol-1-ylpropyl)-3,4-dihydro-2H-chromen-4-amine
PubChem CID115708570
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name6-bromo-N-(3-pyrazol-1-ylpropyl)-3,4-dihydro-2H-chromen-4-amine
SMILESBrc1ccc2c(c1)C(NCCCn1cccn1)CCO2
InChIInChI=1S/C15H18BrN3O/c16-12-3-4-15-13(11-12)14(5-10-20-15)17-6-1-8-19-9-2-7-18-19/h2-4,7,9,11,14,17H,1,5-6,8,10H2
InChIKeyWYXNOURNQVCCOR-UHFFFAOYSA-N
XLogP3.15
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 75382563
6-bromo-N-propyl-3,4-dihydro-2H-chromen-4-amine
CID 43512617
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CID 54932496
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CID 63450747
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CID 43757033
6-bromo-N-(pyridazin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-amine
CID 106895049
6-bromo-N-prop-2-enyl-3,4-dihydro-2H-chromen-4-amine
CID 43755416
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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(3-pyrazol-1-ylpropyl)-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of 6-bromo-N-(3-pyrazol-1-ylpropyl)-3,4-dihydro-2H-chromen-4-amine (CID 115708570) is 6-bromo-N-(3-pyrazol-1-ylpropyl)-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for 6-bromo-N-(3-pyrazol-1-ylpropyl)-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for 6-bromo-N-(3-pyrazol-1-ylpropyl)-3,4-dihydro-2H-chromen-4-amine is Brc1ccc2c(c1)C(NCCCn1cccn1)CCO2.
What is the InChIKey of 6-bromo-N-(3-pyrazol-1-ylpropyl)-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is WYXNOURNQVCCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c16-12-3-4-15-13(11-12)14(5-10-20-15)17-6-1-8-19-9-2-7-18-19/h2-4,7,9,11,14,17H,1,5-6,8,10H2.
What are the key properties of 6-bromo-N-(3-pyrazol-1-ylpropyl)-3,4-dihydro-2H-chromen-4-amine?
6-bromo-N-(3-pyrazol-1-ylpropyl)-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 336.23 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(3-pyrazol-1-ylpropyl)-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 115708570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).