1-benzofuran-3-yl(chloro)methanamine

C9H8ClNO — CID 116947842

IUPAC1-benzofuran-3-yl(chloro)methanamine
SMILESNC(Cl)c1coc2ccccc12
InChIInChI=1S/C9H8ClNO/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5,9H,11H2
InChIKeyIKMVZCJRGFTRGL-UHFFFAOYSA-N
MW181.62 g/mol
LogP2.63
Rot. Bonds1

About 1-benzofuran-3-yl(chloro)methanamine

1-benzofuran-3-yl(chloro)methanamine (PubChem CID 116947842) has the molecular formula C9H8ClNO and a molecular weight of 181.62 g/mol. Its IUPAC name is 1-benzofuran-3-yl(chloro)methanamine.

Molecular Properties

Compound Name1-benzofuran-3-yl(chloro)methanamine
PubChem CID116947842
Molecular FormulaC9H8ClNO
Molecular Weight181.62 g/mol
Exact Mass181.03
IUPAC Name1-benzofuran-3-yl(chloro)methanamine
SMILESNC(Cl)c1coc2ccccc12
InChIInChI=1S/C9H8ClNO/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5,9H,11H2
InChIKeyIKMVZCJRGFTRGL-UHFFFAOYSA-N
XLogP2.63
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.62
LogP ≤ 52.63
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

1-benzofuran-3-yl(methoxy)methanamine
CID 116947357
1-amino-1-(1-benzofuran-3-yl)propan-2-one
CID 55273195
3-benzhydryl-1-benzofuran
CID 53493031
(1S)-1-(1-benzofuran-3-yl)pentan-1-amine
CID 165356907
azetidin-3-yl(1-benzofuran-3-yl)methanamine
CID 116935405
4-amino-4-(1-benzofuran-3-yl)butan-2-one
CID 116940622
1-(1-benzofuran-3-yl)-3-methylbutane-1,4-diamine
CID 116934253
3-[amino(1-benzofuran-3-yl)methyl]aniline
CID 116936632
1-benzofuran-3-amine
CID 18373424
lithium;3-(1-fluoroethyl)-1-benzofuran;hydride
CID 175140613
1-(1-benzofuran-3-yl)-N,N-dimethylethanamine
CID 116914687
2-amino-2-(1-benzofuran-3-yl)-N-methylacetohydrazide
CID 116849007

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-3-yl(chloro)methanamine?
The IUPAC name of 1-benzofuran-3-yl(chloro)methanamine (CID 116947842) is 1-benzofuran-3-yl(chloro)methanamine.
What is the SMILES notation for 1-benzofuran-3-yl(chloro)methanamine?
The canonical SMILES for 1-benzofuran-3-yl(chloro)methanamine is NC(Cl)c1coc2ccccc12.
What is the InChIKey of 1-benzofuran-3-yl(chloro)methanamine?
The InChIKey is IKMVZCJRGFTRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5,9H,11H2.
What are the key properties of 1-benzofuran-3-yl(chloro)methanamine?
1-benzofuran-3-yl(chloro)methanamine has a molecular weight of 181.62 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-3-yl(chloro)methanamine is sourced from PubChem (CID 116947842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).