[3-(dipropylamino)-3,4-dihydro-2H-chromen-5-yl] 2,2-dimethylpropanoate;hydrobromide

C20H32BrNO3 — CID 14330508

IUPAC[3-(dipropylamino)-3,4-dihydro-2H-chromen-5-yl] 2,2-dimethylpropanoate;hydrobromide
SMILESBr.CCCN(CCC)C1COc2cccc(OC(=O)C(C)(C)C)c2C1
InChIInChI=1S/C20H31NO3.BrH/c1-6-11-21(12-7-2)15-13-16-17(23-14-15)9-8-10-18(16)24-19(22)20(3,4)5;/h8-10,15H,6-7,11-14H2,1-5H3;1H
InChIKeyUJZWOTNPRNYVPO-UHFFFAOYSA-N
MW414.38 g/mol
LogP4.64
Rot. Bonds6

About [3-(dipropylamino)-3,4-dihydro-2H-chromen-5-yl] 2,2-dimethylpropanoate;hydrobromide

[3-(dipropylamino)-3,4-dihydro-2H-chromen-5-yl] 2,2-dimethylpropanoate;hydrobromide (PubChem CID 14330508) has the molecular formula C20H32BrNO3 and a molecular weight of 414.38 g/mol. Its IUPAC name is [3-(dipropylamino)-3,4-dihydro-2H-chromen-5-yl] 2,2-dimethylpropanoate;hydrobromide.

Molecular Properties

Compound Name[3-(dipropylamino)-3,4-dihydro-2H-chromen-5-yl] 2,2-dimethylpropanoate;hydrobromide
PubChem CID14330508
Molecular FormulaC20H32BrNO3
Molecular Weight414.38 g/mol
Exact Mass413.16
IUPAC Name[3-(dipropylamino)-3,4-dihydro-2H-chromen-5-yl] 2,2-dimethylpropanoate;hydrobromide
SMILESBr.CCCN(CCC)C1COc2cccc(OC(=O)C(C)(C)C)c2C1
InChIInChI=1S/C20H31NO3.BrH/c1-6-11-21(12-7-2)15-13-16-17(23-14-15)9-8-10-18(16)24-19(22)20(3,4)5;/h8-10,15H,6-7,11-14H2,1-5H3;1H
InChIKeyUJZWOTNPRNYVPO-UHFFFAOYSA-N
XLogP4.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(dipropylamino)-3,4-dihydro-2H-chromen-5-yl] 2,2-dimethylpropanoate;hydrobromide?
The IUPAC name of [3-(dipropylamino)-3,4-dihydro-2H-chromen-5-yl] 2,2-dimethylpropanoate;hydrobromide (CID 14330508) is [3-(dipropylamino)-3,4-dihydro-2H-chromen-5-yl] 2,2-dimethylpropanoate;hydrobromide.
What is the SMILES notation for [3-(dipropylamino)-3,4-dihydro-2H-chromen-5-yl] 2,2-dimethylpropanoate;hydrobromide?
The canonical SMILES for [3-(dipropylamino)-3,4-dihydro-2H-chromen-5-yl] 2,2-dimethylpropanoate;hydrobromide is Br.CCCN(CCC)C1COc2cccc(OC(=O)C(C)(C)C)c2C1.
What is the InChIKey of [3-(dipropylamino)-3,4-dihydro-2H-chromen-5-yl] 2,2-dimethylpropanoate;hydrobromide?
The InChIKey is UJZWOTNPRNYVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3.BrH/c1-6-11-21(12-7-2)15-13-16-17(23-14-15)9-8-10-18(16)24-19(22)20(3,4)5;/h8-10,15H,6-7,11-14H2,1-5H3;1H.
What are the key properties of [3-(dipropylamino)-3,4-dihydro-2H-chromen-5-yl] 2,2-dimethylpropanoate;hydrobromide?
[3-(dipropylamino)-3,4-dihydro-2H-chromen-5-yl] 2,2-dimethylpropanoate;hydrobromide has a molecular weight of 414.38 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dipropylamino)-3,4-dihydro-2H-chromen-5-yl] 2,2-dimethylpropanoate;hydrobromide is sourced from PubChem (CID 14330508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).