3-chloro-N-[(1S)-1-(furan-2-yl)ethyl]-2,2-dimethylpropanamide

C11H16ClNO2 — CID 81400085

IUPAC3-chloro-N-[(1S)-1-(furan-2-yl)ethyl]-2,2-dimethylpropanamide
SMILESC[C@H](NC(=O)C(C)(C)CCl)c1ccco1
InChIInChI=1S/C11H16ClNO2/c1-8(9-5-4-6-15-9)13-10(14)11(2,3)7-12/h4-6,8H,7H2,1-3H3,(H,13,14)/t8-/m0/s1
InChIKeyKMEQCVFRWGNORM-QMMMGPOBSA-N
MW229.71 g/mol
LogP2.72
Rot. Bonds4

About 3-chloro-N-[(1S)-1-(furan-2-yl)ethyl]-2,2-dimethylpropanamide

3-chloro-N-[(1S)-1-(furan-2-yl)ethyl]-2,2-dimethylpropanamide (PubChem CID 81400085) has the molecular formula C11H16ClNO2 and a molecular weight of 229.71 g/mol. Its IUPAC name is 3-chloro-N-[(1S)-1-(furan-2-yl)ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-chloro-N-[(1S)-1-(furan-2-yl)ethyl]-2,2-dimethylpropanamide
PubChem CID81400085
Molecular FormulaC11H16ClNO2
Molecular Weight229.71 g/mol
Exact Mass229.09
IUPAC Name3-chloro-N-[(1S)-1-(furan-2-yl)ethyl]-2,2-dimethylpropanamide
SMILESC[C@H](NC(=O)C(C)(C)CCl)c1ccco1
InChIInChI=1S/C11H16ClNO2/c1-8(9-5-4-6-15-9)13-10(14)11(2,3)7-12/h4-6,8H,7H2,1-3H3,(H,13,14)/t8-/m0/s1
InChIKeyKMEQCVFRWGNORM-QMMMGPOBSA-N
XLogP2.72
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(ethylamino)-N-[(1R)-1-(furan-2-yl)ethyl]-2-methylpropanamide
CID 81400808
3-chloro-2,2-dimethyl-N-(1-phenylethyl)propanamide
CID 63681272
2-amino-N-[1-(furan-2-yl)ethyl]-2-phenylpropanamide
CID 55078587
N-[1-(furan-2-yl)ethyl]acetamide
CID 22460009
3-chloro-N-[1-(2,6-difluorophenyl)ethyl]-2,2-dimethylpropanamide
CID 63680759
N-[(1S)-1-(furan-2-yl)ethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 103940583
2-amino-2-cyclopropyl-N-[1-(furan-2-yl)ethyl]propanamide
CID 60866793
3-[1-(furan-2-yl)ethylcarbamoylamino]-2,2-dimethylpropanoic acid
CID 115428423
3-chloro-N-[2-(furan-2-yl)propan-2-yl]-2,2-dimethylpropanamide
CID 82110423
N-[1-(furan-2-yl)ethyl]-3-hydroxy-3-phenylbutanamide
CID 110024356
2,2-difluoro-N-[(1R)-1-(furan-2-yl)ethyl]acetamide
CID 103515903
3-amino-N-[(1S)-1-(furan-2-yl)ethyl]-2-methylpropanamide
CID 81400789

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1S)-1-(furan-2-yl)ethyl]-2,2-dimethylpropanamide?
The IUPAC name of 3-chloro-N-[(1S)-1-(furan-2-yl)ethyl]-2,2-dimethylpropanamide (CID 81400085) is 3-chloro-N-[(1S)-1-(furan-2-yl)ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-chloro-N-[(1S)-1-(furan-2-yl)ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-chloro-N-[(1S)-1-(furan-2-yl)ethyl]-2,2-dimethylpropanamide is C[C@H](NC(=O)C(C)(C)CCl)c1ccco1.
What is the InChIKey of 3-chloro-N-[(1S)-1-(furan-2-yl)ethyl]-2,2-dimethylpropanamide?
The InChIKey is KMEQCVFRWGNORM-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16ClNO2/c1-8(9-5-4-6-15-9)13-10(14)11(2,3)7-12/h4-6,8H,7H2,1-3H3,(H,13,14)/t8-/m0/s1.
What are the key properties of 3-chloro-N-[(1S)-1-(furan-2-yl)ethyl]-2,2-dimethylpropanamide?
3-chloro-N-[(1S)-1-(furan-2-yl)ethyl]-2,2-dimethylpropanamide has a molecular weight of 229.71 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1S)-1-(furan-2-yl)ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 81400085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).