N-butyl-4-(chloromethyl)-N,5-dimethylfuran-2-carboxamide

C12H18ClNO2 — CID 82110585

IUPACN-butyl-4-(chloromethyl)-N,5-dimethylfuran-2-carboxamide
SMILESCCCCN(C)C(=O)c1cc(CCl)c(C)o1
InChIInChI=1S/C12H18ClNO2/c1-4-5-6-14(3)12(15)11-7-10(8-13)9(2)16-11/h7H,4-6,8H2,1-3H3
InChIKeyDRHYEONPXFJTEB-UHFFFAOYSA-N
MW243.73 g/mol
LogP3.20
Rot. Bonds5

About N-butyl-4-(chloromethyl)-N,5-dimethylfuran-2-carboxamide

N-butyl-4-(chloromethyl)-N,5-dimethylfuran-2-carboxamide (PubChem CID 82110585) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is N-butyl-4-(chloromethyl)-N,5-dimethylfuran-2-carboxamide.

Molecular Properties

Compound NameN-butyl-4-(chloromethyl)-N,5-dimethylfuran-2-carboxamide
PubChem CID82110585
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC NameN-butyl-4-(chloromethyl)-N,5-dimethylfuran-2-carboxamide
SMILESCCCCN(C)C(=O)c1cc(CCl)c(C)o1
InChIInChI=1S/C12H18ClNO2/c1-4-5-6-14(3)12(15)11-7-10(8-13)9(2)16-11/h7H,4-6,8H2,1-3H3
InChIKeyDRHYEONPXFJTEB-UHFFFAOYSA-N
XLogP3.20
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 53.20
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

4-(chloromethyl)-5-methyl-N,N-dipropylfuran-2-carboxamide
CID 82109628
2-methyl-5-[methyl(pentyl)carbamoyl]furan-3-sulfonyl chloride
CID 65370536
methyl 4-(chloromethyl)-5-methylfuran-2-carboxylate
CID 914782
N-butyl-N-methylfuran-2-carboxamide
CID 60670878
4-[(dibutylamino)methyl]-5-methylfuran-2-carbohydrazide
CID 63572307
5-[2-ethoxyethyl(methyl)carbamoyl]-2-methylfuran-3-sulfonyl chloride
CID 81073813
5-[3-methoxypropyl(methyl)carbamoyl]-2-methylfuran-3-sulfonyl chloride
CID 65398763
N-butyl-N-methyl-1,2-oxazole-5-carboxamide
CID 110693619
3-[butyl(methyl)carbamoyl]-5-methylbenzoic acid
CID 68655036
3-[butyl(methyl)carbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369089
N-butyl-2-methoxy-N,4,5-trimethylbenzamide
CID 110761549
4-[(dipropylamino)methyl]-5-methylfuran-2-carbonyl chloride
CID 39260612

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(chloromethyl)-N,5-dimethylfuran-2-carboxamide?
The IUPAC name of N-butyl-4-(chloromethyl)-N,5-dimethylfuran-2-carboxamide (CID 82110585) is N-butyl-4-(chloromethyl)-N,5-dimethylfuran-2-carboxamide.
What is the SMILES notation for N-butyl-4-(chloromethyl)-N,5-dimethylfuran-2-carboxamide?
The canonical SMILES for N-butyl-4-(chloromethyl)-N,5-dimethylfuran-2-carboxamide is CCCCN(C)C(=O)c1cc(CCl)c(C)o1.
What is the InChIKey of N-butyl-4-(chloromethyl)-N,5-dimethylfuran-2-carboxamide?
The InChIKey is DRHYEONPXFJTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2/c1-4-5-6-14(3)12(15)11-7-10(8-13)9(2)16-11/h7H,4-6,8H2,1-3H3.
What are the key properties of N-butyl-4-(chloromethyl)-N,5-dimethylfuran-2-carboxamide?
N-butyl-4-(chloromethyl)-N,5-dimethylfuran-2-carboxamide has a molecular weight of 243.73 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(chloromethyl)-N,5-dimethylfuran-2-carboxamide is sourced from PubChem (CID 82110585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).