5-[[4-(dimethylamino)butan-2-ylamino]methyl]furan-2-carbonitrile

C12H19N3O — CID 115652951

IUPAC5-[[4-(dimethylamino)butan-2-ylamino]methyl]furan-2-carbonitrile
SMILESCC(CCN(C)C)NCc1ccc(C#N)o1
InChIInChI=1S/C12H19N3O/c1-10(6-7-15(2)3)14-9-12-5-4-11(8-13)16-12/h4-5,10,14H,6-7,9H2,1-3H3
InChIKeyNMXGSJLRWVHYDP-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.58
Rot. Bonds6

About 5-[[4-(dimethylamino)butan-2-ylamino]methyl]furan-2-carbonitrile

5-[[4-(dimethylamino)butan-2-ylamino]methyl]furan-2-carbonitrile (PubChem CID 115652951) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 5-[[4-(dimethylamino)butan-2-ylamino]methyl]furan-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-(dimethylamino)butan-2-ylamino]methyl]furan-2-carbonitrile
PubChem CID115652951
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name5-[[4-(dimethylamino)butan-2-ylamino]methyl]furan-2-carbonitrile
SMILESCC(CCN(C)C)NCc1ccc(C#N)o1
InChIInChI=1S/C12H19N3O/c1-10(6-7-15(2)3)14-9-12-5-4-11(8-13)16-12/h4-5,10,14H,6-7,9H2,1-3H3
InChIKeyNMXGSJLRWVHYDP-UHFFFAOYSA-N
XLogP1.58
TPSA52.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[1-(2-methylphenyl)propan-2-ylamino]methyl]furan-2-carbonitrile
CID 115652358
5-[[[(1S)-1-phenylethyl]amino]methyl]furan-2-carbonitrile
CID 114986469
5-[(1-cyclopropylethylamino)methyl]furan-2-carbonitrile
CID 115651606
5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]furan-2-carbonitrile
CID 115654952
5-[(octan-4-ylamino)methyl]furan-2-carbonitrile
CID 113250138
5-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]furan-2-carbonitrile
CID 113481552
5-[[[(1R)-1-cyclopentylethyl]amino]methyl]furan-2-carbonitrile
CID 104865123
5-[[1-(4-fluorophenyl)ethylamino]methyl]furan-2-carbonitrile
CID 115651492
5-[(1-hydroxybutan-2-ylamino)methyl]furan-2-carbonitrile
CID 115651266
5-[[1-(2,4-difluorophenyl)ethylamino]methyl]furan-2-carbonitrile
CID 115651361
5-[[1-[4-(2-methylpropyl)phenyl]ethylamino]methyl]furan-2-carbonitrile
CID 115651497
5-[[2-[ethyl(methyl)amino]ethylamino]methyl]furan-2-carbonitrile
CID 115652842

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(dimethylamino)butan-2-ylamino]methyl]furan-2-carbonitrile?
The IUPAC name of 5-[[4-(dimethylamino)butan-2-ylamino]methyl]furan-2-carbonitrile (CID 115652951) is 5-[[4-(dimethylamino)butan-2-ylamino]methyl]furan-2-carbonitrile.
What is the SMILES notation for 5-[[4-(dimethylamino)butan-2-ylamino]methyl]furan-2-carbonitrile?
The canonical SMILES for 5-[[4-(dimethylamino)butan-2-ylamino]methyl]furan-2-carbonitrile is CC(CCN(C)C)NCc1ccc(C#N)o1.
What is the InChIKey of 5-[[4-(dimethylamino)butan-2-ylamino]methyl]furan-2-carbonitrile?
The InChIKey is NMXGSJLRWVHYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-10(6-7-15(2)3)14-9-12-5-4-11(8-13)16-12/h4-5,10,14H,6-7,9H2,1-3H3.
What are the key properties of 5-[[4-(dimethylamino)butan-2-ylamino]methyl]furan-2-carbonitrile?
5-[[4-(dimethylamino)butan-2-ylamino]methyl]furan-2-carbonitrile has a molecular weight of 221.30 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(dimethylamino)butan-2-ylamino]methyl]furan-2-carbonitrile is sourced from PubChem (CID 115652951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).