5-[[[(1S)-1-phenylethyl]amino]methyl]furan-2-carbonitrile

C14H14N2O — CID 114986469

IUPAC5-[[[(1S)-1-phenylethyl]amino]methyl]furan-2-carbonitrile
SMILESC[C@H](NCc1ccc(C#N)o1)c1ccccc1
InChIInChI=1S/C14H14N2O/c1-11(12-5-3-2-4-6-12)16-10-14-8-7-13(9-15)17-14/h2-8,11,16H,10H2,1H3/t11-/m0/s1
InChIKeyYBZRBCCKRFQYET-NSHDSACASA-N
MW226.28 g/mol
LogP3.00
Rot. Bonds4

About 5-[[[(1S)-1-phenylethyl]amino]methyl]furan-2-carbonitrile

5-[[[(1S)-1-phenylethyl]amino]methyl]furan-2-carbonitrile (PubChem CID 114986469) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 5-[[[(1S)-1-phenylethyl]amino]methyl]furan-2-carbonitrile.

Molecular Properties

Compound Name5-[[[(1S)-1-phenylethyl]amino]methyl]furan-2-carbonitrile
PubChem CID114986469
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name5-[[[(1S)-1-phenylethyl]amino]methyl]furan-2-carbonitrile
SMILESC[C@H](NCc1ccc(C#N)o1)c1ccccc1
InChIInChI=1S/C14H14N2O/c1-11(12-5-3-2-4-6-12)16-10-14-8-7-13(9-15)17-14/h2-8,11,16H,10H2,1H3/t11-/m0/s1
InChIKeyYBZRBCCKRFQYET-NSHDSACASA-N
XLogP3.00
TPSA48.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]furan-2-carbonitrile
CID 113481552
5-[[1-(4-fluorophenyl)ethylamino]methyl]furan-2-carbonitrile
CID 115651492
5-[[1-[4-(2-methylpropyl)phenyl]ethylamino]methyl]furan-2-carbonitrile
CID 115651497
5-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]furan-2-carbonitrile
CID 104865108
5-[[[2-(dimethylamino)-2-phenylethyl]amino]methyl]furan-2-carbonitrile
CID 115651465
[5-[[[(1R)-1-phenylethyl]amino]methyl]furan-2-yl]methanol
CID 79032632
5-[[(4-hydroxy-1-phenylbutyl)amino]methyl]furan-2-carbonitrile
CID 111467263
5-[[1-(2-methylphenyl)propan-2-ylamino]methyl]furan-2-carbonitrile
CID 115652358
(1S)-N-[(5-morpholin-4-ylfuran-2-yl)methyl]-1-phenylethanamine
CID 102174400
5-[(1-cyclopropylethylamino)methyl]furan-2-carbonitrile
CID 115651606
5-[[1-(2,4-difluorophenyl)ethylamino]methyl]furan-2-carbonitrile
CID 115651361
5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]furan-2-carbonitrile
CID 115654952

Frequently Asked Questions

What is the IUPAC name of 5-[[[(1S)-1-phenylethyl]amino]methyl]furan-2-carbonitrile?
The IUPAC name of 5-[[[(1S)-1-phenylethyl]amino]methyl]furan-2-carbonitrile (CID 114986469) is 5-[[[(1S)-1-phenylethyl]amino]methyl]furan-2-carbonitrile.
What is the SMILES notation for 5-[[[(1S)-1-phenylethyl]amino]methyl]furan-2-carbonitrile?
The canonical SMILES for 5-[[[(1S)-1-phenylethyl]amino]methyl]furan-2-carbonitrile is C[C@H](NCc1ccc(C#N)o1)c1ccccc1.
What is the InChIKey of 5-[[[(1S)-1-phenylethyl]amino]methyl]furan-2-carbonitrile?
The InChIKey is YBZRBCCKRFQYET-NSHDSACASA-N. The full InChI is InChI=1S/C14H14N2O/c1-11(12-5-3-2-4-6-12)16-10-14-8-7-13(9-15)17-14/h2-8,11,16H,10H2,1H3/t11-/m0/s1.
What are the key properties of 5-[[[(1S)-1-phenylethyl]amino]methyl]furan-2-carbonitrile?
5-[[[(1S)-1-phenylethyl]amino]methyl]furan-2-carbonitrile has a molecular weight of 226.28 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(1S)-1-phenylethyl]amino]methyl]furan-2-carbonitrile is sourced from PubChem (CID 114986469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).