N-(3-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran-5-carboxamide

C13H16ClNO2 — CID 114302534

IUPACN-(3-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESCC(CCl)CNC(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C13H16ClNO2/c1-9(7-14)8-15-13(16)11-2-3-12-10(6-11)4-5-17-12/h2-3,6,9H,4-5,7-8H2,1H3,(H,15,16)
InChIKeyFBQBFJMYBICDFA-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.23
Rot. Bonds4

About N-(3-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran-5-carboxamide

N-(3-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 114302534) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is N-(3-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID114302534
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC NameN-(3-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESCC(CCl)CNC(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C13H16ClNO2/c1-9(7-14)8-15-13(16)11-2-3-12-10(6-11)4-5-17-12/h2-3,6,9H,4-5,7-8H2,1H3,(H,15,16)
InChIKeyFBQBFJMYBICDFA-UHFFFAOYSA-N
XLogP2.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.23
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-amino-2-methylpropyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 62667060
N-[2-(methylamino)propyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 103512682
3-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-hydroxypropanoic acid
CID 66166416
methyl 3-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-hydroxypropanoate
CID 103879254
N-(3-amino-2,2-dimethylpropyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 113295192
N-(2-amino-3-ethylpentyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 106286086
4-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-methylbutanoic acid
CID 80539298
N-(2-cyclopentyl-2-hydroxyethyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 111426308
N-[2-(chloromethyl)-2-ethylbutyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 106253171
N-(2-methylprop-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 114618555
N-(3,3-dimethyl-2-oxobutyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 64992032
N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 32635881

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The IUPAC name of N-(3-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran-5-carboxamide (CID 114302534) is N-(3-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-(3-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran-5-carboxamide is CC(CCl)CNC(=O)c1ccc2c(c1)CCO2.
What is the InChIKey of N-(3-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is FBQBFJMYBICDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-9(7-14)8-15-13(16)11-2-3-12-10(6-11)4-5-17-12/h2-3,6,9H,4-5,7-8H2,1H3,(H,15,16).
What are the key properties of N-(3-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
N-(3-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 253.73 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 114302534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).