[6-[2-(benzylamino)ethyl]naphthalen-2-yl] acetate;hydrobromide

C21H22BrNO2 — CID 70551589

IUPAC[6-[2-(benzylamino)ethyl]naphthalen-2-yl] acetate;hydrobromide
SMILESBr.CC(=O)Oc1ccc2cc(CCNCc3ccccc3)ccc2c1
InChIInChI=1S/C21H21NO2.BrH/c1-16(23)24-21-10-9-19-13-17(7-8-20(19)14-21)11-12-22-15-18-5-3-2-4-6-18;/h2-10,13-14,22H,11-12,15H2,1H3;1H
InChIKeyUVGSRFNWEUAWSR-UHFFFAOYSA-N
MW400.32 g/mol
LogP4.68
Rot. Bonds6

About [6-[2-(benzylamino)ethyl]naphthalen-2-yl] acetate;hydrobromide

[6-[2-(benzylamino)ethyl]naphthalen-2-yl] acetate;hydrobromide (PubChem CID 70551589) has the molecular formula C21H22BrNO2 and a molecular weight of 400.32 g/mol. Its IUPAC name is [6-[2-(benzylamino)ethyl]naphthalen-2-yl] acetate;hydrobromide.

Molecular Properties

Compound Name[6-[2-(benzylamino)ethyl]naphthalen-2-yl] acetate;hydrobromide
PubChem CID70551589
Molecular FormulaC21H22BrNO2
Molecular Weight400.32 g/mol
Exact Mass399.08
IUPAC Name[6-[2-(benzylamino)ethyl]naphthalen-2-yl] acetate;hydrobromide
SMILESBr.CC(=O)Oc1ccc2cc(CCNCc3ccccc3)ccc2c1
InChIInChI=1S/C21H21NO2.BrH/c1-16(23)24-21-10-9-19-13-17(7-8-20(19)14-21)11-12-22-15-18-5-3-2-4-6-18;/h2-10,13-14,22H,11-12,15H2,1H3;1H
InChIKeyUVGSRFNWEUAWSR-UHFFFAOYSA-N
XLogP4.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6-benzylnaphthalen-2-yl) acetate
CID 132602814
6-[2-(benzylamino)ethyl]naphthalen-2-ol;hydrobromide
CID 20541959
[6-[2-(propan-2-ylamino)ethyl]naphthalen-2-yl] benzoate;hydrobromide
CID 70553384
(6-octylnaphthalen-2-yl) acetate
CID 23026286
2-[4-[(2-phenylethylamino)methyl]phenyl]acetic acid
CID 103234125
[3-acetyloxy-6-[2-(ethylamino)ethyl]naphthalen-2-yl] acetate;hydrochloride
CID 70553486
N-[(6-methoxynaphthalen-2-yl)methyl]-1-phenylmethanamine
CID 18505307
N-[(4-fluorophenyl)methyl]-2-naphthalen-2-ylethanamine
CID 174517762
N-[(4-methylphenyl)methyl]-2-phenylethanamine;oxalic acid
CID 17053119
3-(2-naphthalen-2-ylethylamino)propanoic acid
CID 115218333
naphthalen-2-yl 4-(acetamidomethyl)benzoate
CID 43030693
2-(3,4-dimethoxyphenyl)-N-[(6-methoxynaphthalen-2-yl)methyl]ethanamine
CID 17410141

Frequently Asked Questions

What is the IUPAC name of [6-[2-(benzylamino)ethyl]naphthalen-2-yl] acetate;hydrobromide?
The IUPAC name of [6-[2-(benzylamino)ethyl]naphthalen-2-yl] acetate;hydrobromide (CID 70551589) is [6-[2-(benzylamino)ethyl]naphthalen-2-yl] acetate;hydrobromide.
What is the SMILES notation for [6-[2-(benzylamino)ethyl]naphthalen-2-yl] acetate;hydrobromide?
The canonical SMILES for [6-[2-(benzylamino)ethyl]naphthalen-2-yl] acetate;hydrobromide is Br.CC(=O)Oc1ccc2cc(CCNCc3ccccc3)ccc2c1.
What is the InChIKey of [6-[2-(benzylamino)ethyl]naphthalen-2-yl] acetate;hydrobromide?
The InChIKey is UVGSRFNWEUAWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2.BrH/c1-16(23)24-21-10-9-19-13-17(7-8-20(19)14-21)11-12-22-15-18-5-3-2-4-6-18;/h2-10,13-14,22H,11-12,15H2,1H3;1H.
What are the key properties of [6-[2-(benzylamino)ethyl]naphthalen-2-yl] acetate;hydrobromide?
[6-[2-(benzylamino)ethyl]naphthalen-2-yl] acetate;hydrobromide has a molecular weight of 400.32 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(benzylamino)ethyl]naphthalen-2-yl] acetate;hydrobromide is sourced from PubChem (CID 70551589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).