2-bromo-N,3-dimethyl-N-[(2-methylfuran-3-yl)methyl]butanamide

C12H18BrNO2 — CID 61426211

IUPAC2-bromo-N,3-dimethyl-N-[(2-methylfuran-3-yl)methyl]butanamide
SMILESCc1occc1CN(C)C(=O)C(Br)C(C)C
InChIInChI=1S/C12H18BrNO2/c1-8(2)11(13)12(15)14(4)7-10-5-6-16-9(10)3/h5-6,8,11H,7H2,1-4H3
InChIKeyWUJBWKZJUBABNC-UHFFFAOYSA-N
MW288.19 g/mol
LogP2.97
Rot. Bonds4

About 2-bromo-N,3-dimethyl-N-[(2-methylfuran-3-yl)methyl]butanamide

2-bromo-N,3-dimethyl-N-[(2-methylfuran-3-yl)methyl]butanamide (PubChem CID 61426211) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is 2-bromo-N,3-dimethyl-N-[(2-methylfuran-3-yl)methyl]butanamide.

Molecular Properties

Compound Name2-bromo-N,3-dimethyl-N-[(2-methylfuran-3-yl)methyl]butanamide
PubChem CID61426211
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Name2-bromo-N,3-dimethyl-N-[(2-methylfuran-3-yl)methyl]butanamide
SMILESCc1occc1CN(C)C(=O)C(Br)C(C)C
InChIInChI=1S/C12H18BrNO2/c1-8(2)11(13)12(15)14(4)7-10-5-6-16-9(10)3/h5-6,8,11H,7H2,1-4H3
InChIKeyWUJBWKZJUBABNC-UHFFFAOYSA-N
XLogP2.97
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-methyl-N-[(2-methylfuran-3-yl)methyl]propanamide
CID 61426214
3-chloro-N,2-dimethyl-N-[(2-methylfuran-3-yl)methyl]propanamide
CID 62729105
(2R)-2-amino-N-methyl-N-[(2-methylfuran-3-yl)methyl]-2-phenylacetamide
CID 61426697
2-amino-4-methoxy-N-methyl-N-[(2-methylfuran-3-yl)methyl]butanamide
CID 62477479
N-methyl-N-[(2-methylfuran-3-yl)methyl]-3-phenyl-2-sulfanylpropanamide
CID 107024425
3-amino-N-methyl-N-[(2-methylfuran-3-yl)methyl]-2-phenyl-3-sulfanylidenepropanamide
CID 62877910
2-bromo-N,3-dimethyl-N-[(4-methylphenyl)methyl]butanamide
CID 43211718
2-[methyl-[(2-methylfuran-3-yl)methyl]amino]propanamide
CID 61371044
N-methyl-N-[(2-methylfuran-3-yl)methyl]hydroxylamine
CID 96732982
(E)-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-4-oxobut-2-enoic acid
CID 82238971
3-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid
CID 61424320
(2S)-2-acetamido-3-(4-hydroxyphenyl)-N-methyl-N-[(2-methylfuran-3-yl)methyl]propanamide
CID 166302742

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N,3-dimethyl-N-[(2-methylfuran-3-yl)methyl]butanamide?
The IUPAC name of 2-bromo-N,3-dimethyl-N-[(2-methylfuran-3-yl)methyl]butanamide (CID 61426211) is 2-bromo-N,3-dimethyl-N-[(2-methylfuran-3-yl)methyl]butanamide.
What is the SMILES notation for 2-bromo-N,3-dimethyl-N-[(2-methylfuran-3-yl)methyl]butanamide?
The canonical SMILES for 2-bromo-N,3-dimethyl-N-[(2-methylfuran-3-yl)methyl]butanamide is Cc1occc1CN(C)C(=O)C(Br)C(C)C.
What is the InChIKey of 2-bromo-N,3-dimethyl-N-[(2-methylfuran-3-yl)methyl]butanamide?
The InChIKey is WUJBWKZJUBABNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-8(2)11(13)12(15)14(4)7-10-5-6-16-9(10)3/h5-6,8,11H,7H2,1-4H3.
What are the key properties of 2-bromo-N,3-dimethyl-N-[(2-methylfuran-3-yl)methyl]butanamide?
2-bromo-N,3-dimethyl-N-[(2-methylfuran-3-yl)methyl]butanamide has a molecular weight of 288.19 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N,3-dimethyl-N-[(2-methylfuran-3-yl)methyl]butanamide is sourced from PubChem (CID 61426211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).