N-(1-chloro-4,4-dimethylpentan-3-yl)furan-2-carboxamide

C12H18ClNO2 — CID 106355752

IUPACN-(1-chloro-4,4-dimethylpentan-3-yl)furan-2-carboxamide
SMILESCC(C)(C)C(CCCl)NC(=O)c1ccco1
InChIInChI=1S/C12H18ClNO2/c1-12(2,3)10(6-7-13)14-11(15)9-5-4-8-16-9/h4-5,8,10H,6-7H2,1-3H3,(H,14,15)
InChIKeyMMRVWHXHSDNHTF-UHFFFAOYSA-N
MW243.73 g/mol
LogP3.05
Rot. Bonds4

About N-(1-chloro-4,4-dimethylpentan-3-yl)furan-2-carboxamide

N-(1-chloro-4,4-dimethylpentan-3-yl)furan-2-carboxamide (PubChem CID 106355752) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is N-(1-chloro-4,4-dimethylpentan-3-yl)furan-2-carboxamide.

Molecular Properties

Compound NameN-(1-chloro-4,4-dimethylpentan-3-yl)furan-2-carboxamide
PubChem CID106355752
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC NameN-(1-chloro-4,4-dimethylpentan-3-yl)furan-2-carboxamide
SMILESCC(C)(C)C(CCCl)NC(=O)c1ccco1
InChIInChI=1S/C12H18ClNO2/c1-12(2,3)10(6-7-13)14-11(15)9-5-4-8-16-9/h4-5,8,10H,6-7H2,1-3H3,(H,14,15)
InChIKeyMMRVWHXHSDNHTF-UHFFFAOYSA-N
XLogP3.05
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 53.05
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

N-(1-chloro-4-methylpentan-3-yl)furan-2-carboxamide
CID 106354882
N-(1-chloro-4,4-dimethylpentan-3-yl)-4-ethylbenzamide
CID 106355559
N-(2,2,2-trichloro-1-methoxyethyl)furan-2-carboxamide
CID 3090290
4-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)benzamide
CID 106355822
N-(3,3-difluorobutan-2-yl)furan-2-carboxamide
CID 126790408
N-[(3R)-3-hydroxy-4,4-dimethylpentyl]furan-2-carboxamide
CID 95740792
N-(1-chloro-4,4-dimethylpentan-3-yl)quinoline-2-carboxamide
CID 106355670
(2S)-2-(furan-2-carbonylamino)propanoic acid
CID 792932
N-[(2S)-1-phenylpropan-2-yl]furan-2-carboxamide
CID 768448
(2R)-2-(furan-2-carbonylamino)butanoic acid
CID 858760
N-(1-chloro-4,4-dimethylpentan-3-yl)-2-(2-hydroxyphenyl)acetamide
CID 106355515
N-(1-aminopentan-3-yl)furan-2-carboxamide
CID 62653791

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4,4-dimethylpentan-3-yl)furan-2-carboxamide?
The IUPAC name of N-(1-chloro-4,4-dimethylpentan-3-yl)furan-2-carboxamide (CID 106355752) is N-(1-chloro-4,4-dimethylpentan-3-yl)furan-2-carboxamide.
What is the SMILES notation for N-(1-chloro-4,4-dimethylpentan-3-yl)furan-2-carboxamide?
The canonical SMILES for N-(1-chloro-4,4-dimethylpentan-3-yl)furan-2-carboxamide is CC(C)(C)C(CCCl)NC(=O)c1ccco1.
What is the InChIKey of N-(1-chloro-4,4-dimethylpentan-3-yl)furan-2-carboxamide?
The InChIKey is MMRVWHXHSDNHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2/c1-12(2,3)10(6-7-13)14-11(15)9-5-4-8-16-9/h4-5,8,10H,6-7H2,1-3H3,(H,14,15).
What are the key properties of N-(1-chloro-4,4-dimethylpentan-3-yl)furan-2-carboxamide?
N-(1-chloro-4,4-dimethylpentan-3-yl)furan-2-carboxamide has a molecular weight of 243.73 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4,4-dimethylpentan-3-yl)furan-2-carboxamide is sourced from PubChem (CID 106355752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).