2-bromo-N-(3-butoxypropyl)-3-methylbutanamide

C12H24BrNO2 — CID 115649429

IUPAC2-bromo-N-(3-butoxypropyl)-3-methylbutanamide
SMILESCCCCOCCCNC(=O)C(Br)C(C)C
InChIInChI=1S/C12H24BrNO2/c1-4-5-8-16-9-6-7-14-12(15)11(13)10(2)3/h10-11H,4-9H2,1-3H3,(H,14,15)
InChIKeySWMHBRJHESZOCI-UHFFFAOYSA-N
MW294.23 g/mol
LogP2.73
Rot. Bonds9

About 2-bromo-N-(3-butoxypropyl)-3-methylbutanamide

2-bromo-N-(3-butoxypropyl)-3-methylbutanamide (PubChem CID 115649429) has the molecular formula C12H24BrNO2 and a molecular weight of 294.23 g/mol. Its IUPAC name is 2-bromo-N-(3-butoxypropyl)-3-methylbutanamide.

Molecular Properties

Compound Name2-bromo-N-(3-butoxypropyl)-3-methylbutanamide
PubChem CID115649429
Molecular FormulaC12H24BrNO2
Molecular Weight294.23 g/mol
Exact Mass293.10
IUPAC Name2-bromo-N-(3-butoxypropyl)-3-methylbutanamide
SMILESCCCCOCCCNC(=O)C(Br)C(C)C
InChIInChI=1S/C12H24BrNO2/c1-4-5-8-16-9-6-7-14-12(15)11(13)10(2)3/h10-11H,4-9H2,1-3H3,(H,14,15)
InChIKeySWMHBRJHESZOCI-UHFFFAOYSA-N
XLogP2.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[3-(2-hydroxyethoxy)propyl]-3-methylbutanamide
CID 106309578
(2S)-N-(3-butoxypropyl)-2-chloropropanamide
CID 92660561
2-bromo-N-(2-butoxyethyl)propanamide
CID 107904787
2-amino-N-(3-butoxypropyl)-3,3-dimethylbutanamide
CID 115750966
3-butoxypropylurea
CID 115575573
2-bromo-3-methyl-N-[2-oxo-2-(propylamino)ethyl]butanamide
CID 43567046
N-(2-butoxyethyl)-2-chloropropanamide
CID 61177206
(2S)-2-amino-N-(3-butoxypropyl)-3-cyclopropylpropanamide
CID 112735431
N'-(3-butoxypropyl)-N-butylbutanediamide
CID 4602776
ethane;2-methyl-N-[3-[3-(methylamino)propoxy]propyl]propanamide
CID 156795155
4-amino-N-(3-butoxypropyl)-3-methylbutanamide
CID 115737913
2-methyl-N-(2-pentoxyethyl)butanamide
CID 170952196

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-butoxypropyl)-3-methylbutanamide?
The IUPAC name of 2-bromo-N-(3-butoxypropyl)-3-methylbutanamide (CID 115649429) is 2-bromo-N-(3-butoxypropyl)-3-methylbutanamide.
What is the SMILES notation for 2-bromo-N-(3-butoxypropyl)-3-methylbutanamide?
The canonical SMILES for 2-bromo-N-(3-butoxypropyl)-3-methylbutanamide is CCCCOCCCNC(=O)C(Br)C(C)C.
What is the InChIKey of 2-bromo-N-(3-butoxypropyl)-3-methylbutanamide?
The InChIKey is SWMHBRJHESZOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24BrNO2/c1-4-5-8-16-9-6-7-14-12(15)11(13)10(2)3/h10-11H,4-9H2,1-3H3,(H,14,15).
What are the key properties of 2-bromo-N-(3-butoxypropyl)-3-methylbutanamide?
2-bromo-N-(3-butoxypropyl)-3-methylbutanamide has a molecular weight of 294.23 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-butoxypropyl)-3-methylbutanamide is sourced from PubChem (CID 115649429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).