4-[2-(1-aminoethyl)-4-bromophenoxy]-N-methylbutanamide

C13H19BrN2O2 — CID 63890948

IUPAC4-[2-(1-aminoethyl)-4-bromophenoxy]-N-methylbutanamide
SMILESCNC(=O)CCCOc1ccc(Br)cc1C(C)N
InChIInChI=1S/C13H19BrN2O2/c1-9(15)11-8-10(14)5-6-12(11)18-7-3-4-13(17)16-2/h5-6,8-9H,3-4,7,15H2,1-2H3,(H,16,17)
InChIKeyYIBHDSLQADDABK-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.37
Rot. Bonds6

About 4-[2-(1-aminoethyl)-4-bromophenoxy]-N-methylbutanamide

4-[2-(1-aminoethyl)-4-bromophenoxy]-N-methylbutanamide (PubChem CID 63890948) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 4-[2-(1-aminoethyl)-4-bromophenoxy]-N-methylbutanamide.

Molecular Properties

Compound Name4-[2-(1-aminoethyl)-4-bromophenoxy]-N-methylbutanamide
PubChem CID63890948
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name4-[2-(1-aminoethyl)-4-bromophenoxy]-N-methylbutanamide
SMILESCNC(=O)CCCOc1ccc(Br)cc1C(C)N
InChIInChI=1S/C13H19BrN2O2/c1-9(15)11-8-10(14)5-6-12(11)18-7-3-4-13(17)16-2/h5-6,8-9H,3-4,7,15H2,1-2H3,(H,16,17)
InChIKeyYIBHDSLQADDABK-UHFFFAOYSA-N
XLogP2.37
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
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

3-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]-N-methylpropanamide
CID 55191169
3-[2-[(1R)-1-aminoethyl]-4-bromophenoxy]-N-propan-2-ylpropanamide
CID 55189402
3-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]-N-methylpropanamide
CID 62392982
(1R)-1-[5-bromo-2-(3-methoxypropoxy)phenyl]ethanamine
CID 63367943
(1S)-1-(5-bromo-2-hexoxyphenyl)ethanamine
CID 78937285
(1R)-1-(5-bromo-2-hexoxyphenyl)ethanamine
CID 55220592
3-[2-[(1S)-1-aminoethyl]phenoxy]-N-methylpropanamide
CID 78936451
2-[2-(1-aminoethyl)-4-bromophenoxy]-N-prop-2-ynylacetamide
CID 62369865
2-[2-(1-aminoethyl)-4-bromophenoxy]-N-phenylacetamide
CID 62369379
2-[2-(1-aminoethyl)-4-bromophenoxy]-N-propylacetamide
CID 62369378
(1R)-1-[5-bromo-2-[2-(dimethylamino)ethoxy]phenyl]ethanamine
CID 63367823
(1S)-1-[5-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine
CID 104863285

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-aminoethyl)-4-bromophenoxy]-N-methylbutanamide?
The IUPAC name of 4-[2-(1-aminoethyl)-4-bromophenoxy]-N-methylbutanamide (CID 63890948) is 4-[2-(1-aminoethyl)-4-bromophenoxy]-N-methylbutanamide.
What is the SMILES notation for 4-[2-(1-aminoethyl)-4-bromophenoxy]-N-methylbutanamide?
The canonical SMILES for 4-[2-(1-aminoethyl)-4-bromophenoxy]-N-methylbutanamide is CNC(=O)CCCOc1ccc(Br)cc1C(C)N.
What is the InChIKey of 4-[2-(1-aminoethyl)-4-bromophenoxy]-N-methylbutanamide?
The InChIKey is YIBHDSLQADDABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-9(15)11-8-10(14)5-6-12(11)18-7-3-4-13(17)16-2/h5-6,8-9H,3-4,7,15H2,1-2H3,(H,16,17).
What are the key properties of 4-[2-(1-aminoethyl)-4-bromophenoxy]-N-methylbutanamide?
4-[2-(1-aminoethyl)-4-bromophenoxy]-N-methylbutanamide has a molecular weight of 315.21 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-aminoethyl)-4-bromophenoxy]-N-methylbutanamide is sourced from PubChem (CID 63890948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).