N-(2-bromoethyl)-2-methyl-N-pentan-3-ylfuran-3-carboxamide

C13H20BrNO2 — CID 80670864

IUPACN-(2-bromoethyl)-2-methyl-N-pentan-3-ylfuran-3-carboxamide
SMILESCCC(CC)N(CCBr)C(=O)c1ccoc1C
InChIInChI=1S/C13H20BrNO2/c1-4-11(5-2)15(8-7-14)13(16)12-6-9-17-10(12)3/h6,9,11H,4-5,7-8H2,1-3H3
InChIKeyXZELRSRGIKQRDZ-UHFFFAOYSA-N
MW302.21 g/mol
LogP3.61
Rot. Bonds6

About N-(2-bromoethyl)-2-methyl-N-pentan-3-ylfuran-3-carboxamide

N-(2-bromoethyl)-2-methyl-N-pentan-3-ylfuran-3-carboxamide (PubChem CID 80670864) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is N-(2-bromoethyl)-2-methyl-N-pentan-3-ylfuran-3-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-2-methyl-N-pentan-3-ylfuran-3-carboxamide
PubChem CID80670864
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC NameN-(2-bromoethyl)-2-methyl-N-pentan-3-ylfuran-3-carboxamide
SMILESCCC(CC)N(CCBr)C(=O)c1ccoc1C
InChIInChI=1S/C13H20BrNO2/c1-4-11(5-2)15(8-7-14)13(16)12-6-9-17-10(12)3/h6,9,11H,4-5,7-8H2,1-3H3
InChIKeyXZELRSRGIKQRDZ-UHFFFAOYSA-N
XLogP3.61
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 53.61
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

N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2-methylfuran-3-carboxamide
CID 107491884
N-(2-bromoethyl)-N-pentan-3-yl-1-benzofuran-3-carboxamide
CID 80671740
N-(2-bromoethyl)-2-methoxy-N-pentan-3-ylbenzamide
CID 80670187
2-[(2-methylfuran-3-carbonyl)-propan-2-ylamino]acetic acid
CID 60832013
N-(2-bromoethyl)-4-iodo-N-pentan-3-ylbenzamide
CID 80671837
N-(2-bromoethyl)-2-chloro-5-methylsulfanyl-N-pentan-3-ylbenzamide
CID 80670603
N-(2-bromoethyl)-2,6-difluoro-3-methyl-N-pentan-3-ylbenzamide
CID 82816152
N-(2-bromoethyl)-3-fluoro-4-methyl-N-pentan-3-ylbenzamide
CID 80670865
N-(2-bromoethyl)-3,5-difluoro-N-pentan-3-ylbenzamide
CID 80671421
2-bromo-1-(2-methylfuran-3-yl)ethanone
CID 75360830
N-[(1R)-1-(4-methoxyphenyl)propyl]-N,2-dimethylfuran-3-carboxamide
CID 95200609
N-(2-bromoethyl)-2,5-dimethyl-N-propan-2-ylfuran-3-carboxamide
CID 80666211

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-2-methyl-N-pentan-3-ylfuran-3-carboxamide?
The IUPAC name of N-(2-bromoethyl)-2-methyl-N-pentan-3-ylfuran-3-carboxamide (CID 80670864) is N-(2-bromoethyl)-2-methyl-N-pentan-3-ylfuran-3-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-2-methyl-N-pentan-3-ylfuran-3-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-2-methyl-N-pentan-3-ylfuran-3-carboxamide is CCC(CC)N(CCBr)C(=O)c1ccoc1C.
What is the InChIKey of N-(2-bromoethyl)-2-methyl-N-pentan-3-ylfuran-3-carboxamide?
The InChIKey is XZELRSRGIKQRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-4-11(5-2)15(8-7-14)13(16)12-6-9-17-10(12)3/h6,9,11H,4-5,7-8H2,1-3H3.
What are the key properties of N-(2-bromoethyl)-2-methyl-N-pentan-3-ylfuran-3-carboxamide?
N-(2-bromoethyl)-2-methyl-N-pentan-3-ylfuran-3-carboxamide has a molecular weight of 302.21 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-2-methyl-N-pentan-3-ylfuran-3-carboxamide is sourced from PubChem (CID 80670864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).