N-(2-chloropropyl)-5-methyl-1-benzofuran-2-carboxamide

C13H14ClNO2 — CID 114296664

IUPACN-(2-chloropropyl)-5-methyl-1-benzofuran-2-carboxamide
SMILESCc1ccc2oc(C(=O)NCC(C)Cl)cc2c1
InChIInChI=1S/C13H14ClNO2/c1-8-3-4-11-10(5-8)6-12(17-11)13(16)15-7-9(2)14/h3-6,9H,7H2,1-2H3,(H,15,16)
InChIKeyMECUZVZHFDUDIT-UHFFFAOYSA-N
MW251.71 g/mol
LogP3.10
Rot. Bonds3

About N-(2-chloropropyl)-5-methyl-1-benzofuran-2-carboxamide

N-(2-chloropropyl)-5-methyl-1-benzofuran-2-carboxamide (PubChem CID 114296664) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is N-(2-chloropropyl)-5-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloropropyl)-5-methyl-1-benzofuran-2-carboxamide
PubChem CID114296664
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC NameN-(2-chloropropyl)-5-methyl-1-benzofuran-2-carboxamide
SMILESCc1ccc2oc(C(=O)NCC(C)Cl)cc2c1
InChIInChI=1S/C13H14ClNO2/c1-8-3-4-11-10(5-8)6-12(17-11)13(16)15-7-9(2)14/h3-6,9H,7H2,1-2H3,(H,15,16)
InChIKeyMECUZVZHFDUDIT-UHFFFAOYSA-N
XLogP3.10
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 53.10
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-(3-chlorobutyl)-5-methyl-1-benzofuran-2-carboxamide
CID 113272749
N-(2-aminobutyl)-5-methyl-1-benzofuran-2-carboxamide
CID 63731357
N-(2-hydroxy-4-methylpentyl)-5-methyl-1-benzofuran-2-carboxamide
CID 103771495
N-(2-chloropropyl)-1-benzofuran-2-carboxamide
CID 114296217
N-[2-(2-hydroxyethyl)-4-methylpentyl]-5-methyl-1-benzofuran-2-carboxamide
CID 111662426
2-[[(5-methyl-1-benzofuran-2-carbonyl)amino]methyl]pentanoic acid
CID 65219540
5-methyl-N-(2-methylpropoxy)-1-benzofuran-2-carboxamide
CID 115409727
N-(1,3-dihydroxypropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide
CID 65314853
5-amino-N-[(2S)-2-hydroxypropyl]-1-benzofuran-2-carboxamide
CID 107211116
N-[(2-hydroxyphenyl)methyl]-5-methyl-1-benzofuran-2-carboxamide
CID 115598745
5-amino-N-(2,3-dimethylbutyl)-1-benzofuran-2-carboxamide
CID 64571210
5-amino-N-(3-methyl-2-propan-2-ylbutyl)-1-benzofuran-2-carboxamide
CID 102903170

Frequently Asked Questions

What is the IUPAC name of N-(2-chloropropyl)-5-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-(2-chloropropyl)-5-methyl-1-benzofuran-2-carboxamide (CID 114296664) is N-(2-chloropropyl)-5-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(2-chloropropyl)-5-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(2-chloropropyl)-5-methyl-1-benzofuran-2-carboxamide is Cc1ccc2oc(C(=O)NCC(C)Cl)cc2c1.
What is the InChIKey of N-(2-chloropropyl)-5-methyl-1-benzofuran-2-carboxamide?
The InChIKey is MECUZVZHFDUDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-8-3-4-11-10(5-8)6-12(17-11)13(16)15-7-9(2)14/h3-6,9H,7H2,1-2H3,(H,15,16).
What are the key properties of N-(2-chloropropyl)-5-methyl-1-benzofuran-2-carboxamide?
N-(2-chloropropyl)-5-methyl-1-benzofuran-2-carboxamide has a molecular weight of 251.71 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloropropyl)-5-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 114296664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).