2-(1-benzofuran-3-yl)-N-(chloromethyl)-2-methylpropan-1-amine

C13H16ClNO — CID 115263718

IUPAC2-(1-benzofuran-3-yl)-N-(chloromethyl)-2-methylpropan-1-amine
SMILESCC(C)(CNCCl)c1coc2ccccc12
InChIInChI=1S/C13H16ClNO/c1-13(2,8-15-9-14)11-7-16-12-6-4-3-5-10(11)12/h3-7,15H,8-9H2,1-2H3
InChIKeyWYJGDBPNLHFMBQ-UHFFFAOYSA-N
MW237.73 g/mol
LogP3.50
Rot. Bonds4

About 2-(1-benzofuran-3-yl)-N-(chloromethyl)-2-methylpropan-1-amine

2-(1-benzofuran-3-yl)-N-(chloromethyl)-2-methylpropan-1-amine (PubChem CID 115263718) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 2-(1-benzofuran-3-yl)-N-(chloromethyl)-2-methylpropan-1-amine.

Molecular Properties

Compound Name2-(1-benzofuran-3-yl)-N-(chloromethyl)-2-methylpropan-1-amine
PubChem CID115263718
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name2-(1-benzofuran-3-yl)-N-(chloromethyl)-2-methylpropan-1-amine
SMILESCC(C)(CNCCl)c1coc2ccccc12
InChIInChI=1S/C13H16ClNO/c1-13(2,8-15-9-14)11-7-16-12-6-4-3-5-10(11)12/h3-7,15H,8-9H2,1-2H3
InChIKeyWYJGDBPNLHFMBQ-UHFFFAOYSA-N
XLogP3.50
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Methoxy-N,N-dimethyl-3-benzofuranethanamine
CID 126589
7,8,9,10-tetrahydro-6H-furo[2,3-i][3]benzazepine
CID 44451369
7,8,9,10-tetrahydro-6H-benzofuro[6,7-d]azepine
CID 44451373
2-Benzo[b]furan-3-ylethylamine
CID 12420812
7-(2-Aminopropyl)benzofuran
CID 10130548
N-Ethyl-alpha-methyl-5-benzofuranethanamine
CID 102336590
1-(benzofuran-5-yl)-N-Methylpropan-2-aMine
CID 102336592
6-Mapb
CID 122202866
1-(1-benzofuran-5-yl)-N-methylpropan-2-amine;hydrochloride
CID 127263322
1-(Benzofuran-2-yl)-3-aza-bicyclo[3.1.0]hexane
CID 44561205
[(1S)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]ethyl]boronic acid
CID 138455174
N-[2-(2-Benzyl-benzofuran-3-yl)-ethyl]-acetamide
CID 11098363

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-3-yl)-N-(chloromethyl)-2-methylpropan-1-amine?
The IUPAC name of 2-(1-benzofuran-3-yl)-N-(chloromethyl)-2-methylpropan-1-amine (CID 115263718) is 2-(1-benzofuran-3-yl)-N-(chloromethyl)-2-methylpropan-1-amine.
What is the SMILES notation for 2-(1-benzofuran-3-yl)-N-(chloromethyl)-2-methylpropan-1-amine?
The canonical SMILES for 2-(1-benzofuran-3-yl)-N-(chloromethyl)-2-methylpropan-1-amine is CC(C)(CNCCl)c1coc2ccccc12.
What is the InChIKey of 2-(1-benzofuran-3-yl)-N-(chloromethyl)-2-methylpropan-1-amine?
The InChIKey is WYJGDBPNLHFMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-13(2,8-15-9-14)11-7-16-12-6-4-3-5-10(11)12/h3-7,15H,8-9H2,1-2H3.
What are the key properties of 2-(1-benzofuran-3-yl)-N-(chloromethyl)-2-methylpropan-1-amine?
2-(1-benzofuran-3-yl)-N-(chloromethyl)-2-methylpropan-1-amine has a molecular weight of 237.73 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-3-yl)-N-(chloromethyl)-2-methylpropan-1-amine is sourced from PubChem (CID 115263718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).