3-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]benzonitrile

C16H16N2O — CID 43208274

IUPAC3-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]benzonitrile
SMILESN#Cc1cccc(CNC2CCCc3occc32)c1
InChIInChI=1S/C16H16N2O/c17-10-12-3-1-4-13(9-12)11-18-15-5-2-6-16-14(15)7-8-19-16/h1,3-4,7-9,15,18H,2,5-6,11H2
InChIKeyBOTGGJIRXFEBMX-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.32
Rot. Bonds3

About 3-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]benzonitrile

3-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]benzonitrile (PubChem CID 43208274) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 3-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]benzonitrile
PubChem CID43208274
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name3-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]benzonitrile
SMILESN#Cc1cccc(CNC2CCCc3occc32)c1
InChIInChI=1S/C16H16N2O/c17-10-12-3-1-4-13(9-12)11-18-15-5-2-6-16-14(15)7-8-19-16/h1,3-4,7-9,15,18H,2,5-6,11H2
InChIKeyBOTGGJIRXFEBMX-UHFFFAOYSA-N
XLogP3.32
TPSA48.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]benzonitrile
CID 22608163
3-[(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)methyl]benzonitrile
CID 60918207
N-[(4-cyclopropylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 79969251
3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]benzonitrile
CID 43181888
(4S)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 129402233
N-[(4-bromophenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43208228
4-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenol
CID 43208224
N-[(4-phenylmethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 113221605
N-[(4-bromo-3-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 103581556
N-[(4-methoxy-3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43435311
N-[(2,3-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 54941936
2-methoxy-5-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenol
CID 43208252

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]benzonitrile?
The IUPAC name of 3-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]benzonitrile (CID 43208274) is 3-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]benzonitrile.
What is the SMILES notation for 3-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]benzonitrile?
The canonical SMILES for 3-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]benzonitrile is N#Cc1cccc(CNC2CCCc3occc32)c1.
What is the InChIKey of 3-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]benzonitrile?
The InChIKey is BOTGGJIRXFEBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c17-10-12-3-1-4-13(9-12)11-18-15-5-2-6-16-14(15)7-8-19-16/h1,3-4,7-9,15,18H,2,5-6,11H2.
What are the key properties of 3-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]benzonitrile?
3-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]benzonitrile has a molecular weight of 252.32 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]benzonitrile is sourced from PubChem (CID 43208274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).