N-[2-(3-bromophenoxy)ethyl]-4-(methylamino)butanamide;hydrochloride

C13H20BrClN2O2 — CID 119746365

IUPACN-[2-(3-bromophenoxy)ethyl]-4-(methylamino)butanamide;hydrochloride
SMILESCNCCCC(=O)NCCOc1cccc(Br)c1.Cl
InChIInChI=1S/C13H19BrN2O2.ClH/c1-15-7-3-6-13(17)16-8-9-18-12-5-2-4-11(14)10-12;/h2,4-5,10,15H,3,6-9H2,1H3,(H,16,17);1H
InChIKeyFYOLOBHZQANHGN-UHFFFAOYSA-N
MW351.67 g/mol
LogP2.37
Rot. Bonds8

About N-[2-(3-bromophenoxy)ethyl]-4-(methylamino)butanamide;hydrochloride

N-[2-(3-bromophenoxy)ethyl]-4-(methylamino)butanamide;hydrochloride (PubChem CID 119746365) has the molecular formula C13H20BrClN2O2 and a molecular weight of 351.67 g/mol. Its IUPAC name is N-[2-(3-bromophenoxy)ethyl]-4-(methylamino)butanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(3-bromophenoxy)ethyl]-4-(methylamino)butanamide;hydrochloride
PubChem CID119746365
Molecular FormulaC13H20BrClN2O2
Molecular Weight351.67 g/mol
Exact Mass350.04
IUPAC NameN-[2-(3-bromophenoxy)ethyl]-4-(methylamino)butanamide;hydrochloride
SMILESCNCCCC(=O)NCCOc1cccc(Br)c1.Cl
InChIInChI=1S/C13H19BrN2O2.ClH/c1-15-7-3-6-13(17)16-8-9-18-12-5-2-4-11(14)10-12;/h2,4-5,10,15H,3,6-9H2,1H3,(H,16,17);1H
InChIKeyFYOLOBHZQANHGN-UHFFFAOYSA-N
XLogP2.37
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.67
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[2-(3-bromophenoxy)ethyl]butanamide;hydrochloride
CID 119301997
N-[2-(3-bromophenoxy)ethyl]butanamide
CID 113099626
2-(3-bromophenoxy)-N-[2-(methylamino)ethyl]acetamide;hydrochloride
CID 119502782
N-[2-(3,5-dimethoxyphenoxy)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119822601
N-[3-(4-methoxyphenoxy)propyl]-4-(methylamino)butanamide;hydrochloride
CID 119747931
4-(methylamino)-N-[3-(4-methylphenoxy)propyl]butanamide;hydrochloride
CID 119757236
3-(3-bromophenoxy)propylcarbamic acid
CID 69086482
N-[2-(3-bromophenoxy)ethyl]-2-(4-ethoxyphenyl)acetamide
CID 55920744
4-bromo-N-[3-[2-(3-bromophenoxy)ethylamino]-3-oxopropyl]benzamide
CID 60549507
N-[2-(4-aminophenyl)ethyl]-4-(3-bromophenoxy)butanamide
CID 119548665
4-amino-N-[2-(3-bromophenoxy)ethyl]-3-methoxybutanamide
CID 120590045
4-(3-bromophenoxy)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 17459733

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenoxy)ethyl]-4-(methylamino)butanamide;hydrochloride?
The IUPAC name of N-[2-(3-bromophenoxy)ethyl]-4-(methylamino)butanamide;hydrochloride (CID 119746365) is N-[2-(3-bromophenoxy)ethyl]-4-(methylamino)butanamide;hydrochloride.
What is the SMILES notation for N-[2-(3-bromophenoxy)ethyl]-4-(methylamino)butanamide;hydrochloride?
The canonical SMILES for N-[2-(3-bromophenoxy)ethyl]-4-(methylamino)butanamide;hydrochloride is CNCCCC(=O)NCCOc1cccc(Br)c1.Cl.
What is the InChIKey of N-[2-(3-bromophenoxy)ethyl]-4-(methylamino)butanamide;hydrochloride?
The InChIKey is FYOLOBHZQANHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2.ClH/c1-15-7-3-6-13(17)16-8-9-18-12-5-2-4-11(14)10-12;/h2,4-5,10,15H,3,6-9H2,1H3,(H,16,17);1H.
What are the key properties of N-[2-(3-bromophenoxy)ethyl]-4-(methylamino)butanamide;hydrochloride?
N-[2-(3-bromophenoxy)ethyl]-4-(methylamino)butanamide;hydrochloride has a molecular weight of 351.67 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenoxy)ethyl]-4-(methylamino)butanamide;hydrochloride is sourced from PubChem (CID 119746365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).