N-(3-bromobutyl)-2-methylbutanamide

C9H18BrNO — CID 114312674

IUPACN-(3-bromobutyl)-2-methylbutanamide
SMILESCCC(C)C(=O)NCCC(C)Br
InChIInChI=1S/C9H18BrNO/c1-4-7(2)9(12)11-6-5-8(3)10/h7-8H,4-6H2,1-3H3,(H,11,12)
InChIKeyBHMYPCVNMJVXHR-UHFFFAOYSA-N
MW236.15 g/mol
LogP2.32
Rot. Bonds5

About N-(3-bromobutyl)-2-methylbutanamide

N-(3-bromobutyl)-2-methylbutanamide (PubChem CID 114312674) has the molecular formula C9H18BrNO and a molecular weight of 236.15 g/mol. Its IUPAC name is N-(3-bromobutyl)-2-methylbutanamide.

Molecular Properties

Compound NameN-(3-bromobutyl)-2-methylbutanamide
PubChem CID114312674
Molecular FormulaC9H18BrNO
Molecular Weight236.15 g/mol
Exact Mass235.06
IUPAC NameN-(3-bromobutyl)-2-methylbutanamide
SMILESCCC(C)C(=O)NCCC(C)Br
InChIInChI=1S/C9H18BrNO/c1-4-7(2)9(12)11-6-5-8(3)10/h7-8H,4-6H2,1-3H3,(H,11,12)
InChIKeyBHMYPCVNMJVXHR-UHFFFAOYSA-N
XLogP2.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.15
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-hydroxy-4-(2-methylbutanoylamino)butanoic acid
CID 107834276
N-(3-bromobutyl)-2,2-dimethylbutanamide
CID 114312578
ethane;N-ethyl-2-methylbutanamide
CID 145471862
2-methyl-N-[2-(propan-2-ylamino)ethyl]butanamide
CID 62664546
N-(3-chloro-4-methoxybutyl)-2-methylbutanamide
CID 106244043
N-(3-bromobutyl)-3-methyl-2-phenylpentanamide
CID 114312530
2-methyl-N-[2-(propylamino)ethyl]butanamide
CID 62658824
3-chloro-2-methyl-N-(3-methylbutyl)propanamide
CID 62726569
N-(4-bromopentyl)-2-methylpropanamide
CID 106130687
(2S)-2-methyl-N-(2-methylbutyl)butanamide;2-methyl-N-[(2S)-2-methylbutyl]butanamide;(2S)-2-methyl-N-[(2S)-2-methylbutyl]butanamide
CID 167576968
N-[2-[ethyl(methyl)amino]ethyl]-2-methylbutanamide
CID 20730110
N-(6-chlorohexyl)-2-methylbutanamide
CID 107846649

Frequently Asked Questions

What is the IUPAC name of N-(3-bromobutyl)-2-methylbutanamide?
The IUPAC name of N-(3-bromobutyl)-2-methylbutanamide (CID 114312674) is N-(3-bromobutyl)-2-methylbutanamide.
What is the SMILES notation for N-(3-bromobutyl)-2-methylbutanamide?
The canonical SMILES for N-(3-bromobutyl)-2-methylbutanamide is CCC(C)C(=O)NCCC(C)Br.
What is the InChIKey of N-(3-bromobutyl)-2-methylbutanamide?
The InChIKey is BHMYPCVNMJVXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO/c1-4-7(2)9(12)11-6-5-8(3)10/h7-8H,4-6H2,1-3H3,(H,11,12).
What are the key properties of N-(3-bromobutyl)-2-methylbutanamide?
N-(3-bromobutyl)-2-methylbutanamide has a molecular weight of 236.15 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromobutyl)-2-methylbutanamide is sourced from PubChem (CID 114312674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).