[6-[2-(propan-2-ylamino)ethyl]naphthalen-2-yl] benzoate;hydrobromide

C22H24BrNO2 — CID 70553384

IUPAC[6-[2-(propan-2-ylamino)ethyl]naphthalen-2-yl] benzoate;hydrobromide
SMILESBr.CC(C)NCCc1ccc2cc(OC(=O)c3ccccc3)ccc2c1
InChIInChI=1S/C22H23NO2.BrH/c1-16(2)23-13-12-17-8-9-20-15-21(11-10-19(20)14-17)25-22(24)18-6-4-3-5-7-18;/h3-11,14-16,23H,12-13H2,1-2H3;1H
InChIKeyXHPNNMZMVNIHTE-UHFFFAOYSA-N
MW414.34 g/mol
LogP5.18
Rot. Bonds6

About [6-[2-(propan-2-ylamino)ethyl]naphthalen-2-yl] benzoate;hydrobromide

[6-[2-(propan-2-ylamino)ethyl]naphthalen-2-yl] benzoate;hydrobromide (PubChem CID 70553384) has the molecular formula C22H24BrNO2 and a molecular weight of 414.34 g/mol. Its IUPAC name is [6-[2-(propan-2-ylamino)ethyl]naphthalen-2-yl] benzoate;hydrobromide.

Molecular Properties

Compound Name[6-[2-(propan-2-ylamino)ethyl]naphthalen-2-yl] benzoate;hydrobromide
PubChem CID70553384
Molecular FormulaC22H24BrNO2
Molecular Weight414.34 g/mol
Exact Mass413.10
IUPAC Name[6-[2-(propan-2-ylamino)ethyl]naphthalen-2-yl] benzoate;hydrobromide
SMILESBr.CC(C)NCCc1ccc2cc(OC(=O)c3ccccc3)ccc2c1
InChIInChI=1S/C22H23NO2.BrH/c1-16(2)23-13-12-17-8-9-20-15-21(11-10-19(20)14-17)25-22(24)18-6-4-3-5-7-18;/h3-11,14-16,23H,12-13H2,1-2H3;1H
InChIKeyXHPNNMZMVNIHTE-UHFFFAOYSA-N
XLogP5.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.34
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[6-[2-(benzylamino)ethyl]naphthalen-2-yl] acetate;hydrobromide
CID 70551589
2-benzamido-3-(6-benzoyloxynaphthalen-2-yl)propanoic acid
CID 141449215
[6-(4-ethylbenzoyl)oxynaphthalen-2-yl] 4-ethylbenzoate
CID 59281890
2-(4-benzoyloxyphenyl)ethyl 6-benzoyloxynaphthalene-2-carboxylate
CID 142376943
naphthalen-2-yl 4-butylbenzoate
CID 532284
naphthalen-2-yl 4-(acetamidomethyl)benzoate
CID 43030693
naphthalen-2-yl 4-(2-phenylethoxy)benzoate
CID 23012279
naphthalen-2-yl 4-methoxybenzoate
CID 532400
2-methyl-N-(2-naphthalen-2-ylethyl)propanamide
CID 118336690
[6-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)naphthalen-2-yl] benzoate
CID 54401385
CID 70139665
CID 70139665
2H-benzotriazol-5-yl benzoate
CID 20670774

Frequently Asked Questions

What is the IUPAC name of [6-[2-(propan-2-ylamino)ethyl]naphthalen-2-yl] benzoate;hydrobromide?
The IUPAC name of [6-[2-(propan-2-ylamino)ethyl]naphthalen-2-yl] benzoate;hydrobromide (CID 70553384) is [6-[2-(propan-2-ylamino)ethyl]naphthalen-2-yl] benzoate;hydrobromide.
What is the SMILES notation for [6-[2-(propan-2-ylamino)ethyl]naphthalen-2-yl] benzoate;hydrobromide?
The canonical SMILES for [6-[2-(propan-2-ylamino)ethyl]naphthalen-2-yl] benzoate;hydrobromide is Br.CC(C)NCCc1ccc2cc(OC(=O)c3ccccc3)ccc2c1.
What is the InChIKey of [6-[2-(propan-2-ylamino)ethyl]naphthalen-2-yl] benzoate;hydrobromide?
The InChIKey is XHPNNMZMVNIHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2.BrH/c1-16(2)23-13-12-17-8-9-20-15-21(11-10-19(20)14-17)25-22(24)18-6-4-3-5-7-18;/h3-11,14-16,23H,12-13H2,1-2H3;1H.
What are the key properties of [6-[2-(propan-2-ylamino)ethyl]naphthalen-2-yl] benzoate;hydrobromide?
[6-[2-(propan-2-ylamino)ethyl]naphthalen-2-yl] benzoate;hydrobromide has a molecular weight of 414.34 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(propan-2-ylamino)ethyl]naphthalen-2-yl] benzoate;hydrobromide is sourced from PubChem (CID 70553384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).