3-[[[6-[(1R)-1-hydroxypropyl]-3-pyridinyl]-methylamino]methyl]benzonitrile

C17H19N3O — CID 103938713

IUPAC3-[[[6-[(1R)-1-hydroxypropyl]-3-pyridinyl]-methylamino]methyl]benzonitrile
SMILESCC[C@@H](O)c1ccc(N(C)Cc2cccc(C#N)c2)cn1
InChIInChI=1S/C17H19N3O/c1-3-17(21)16-8-7-15(11-19-16)20(2)12-14-6-4-5-13(9-14)10-18/h4-9,11,17,21H,3,12H2,1-2H3/t17-/m1/s1
InChIKeyPDVMHTFAMDXEPK-QGZVFWFLSA-N
MW281.36 g/mol
LogP3.03
Rot. Bonds5

About 3-[[[6-[(1R)-1-hydroxypropyl]-3-pyridinyl]-methylamino]methyl]benzonitrile

3-[[[6-[(1R)-1-hydroxypropyl]-3-pyridinyl]-methylamino]methyl]benzonitrile (PubChem CID 103938713) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-[[[6-[(1R)-1-hydroxypropyl]-3-pyridinyl]-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[6-[(1R)-1-hydroxypropyl]-3-pyridinyl]-methylamino]methyl]benzonitrile
PubChem CID103938713
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name3-[[[6-[(1R)-1-hydroxypropyl]-3-pyridinyl]-methylamino]methyl]benzonitrile
SMILESCC[C@@H](O)c1ccc(N(C)Cc2cccc(C#N)c2)cn1
InChIInChI=1S/C17H19N3O/c1-3-17(21)16-8-7-15(11-19-16)20(2)12-14-6-4-5-13(9-14)10-18/h4-9,11,17,21H,3,12H2,1-2H3/t17-/m1/s1
InChIKeyPDVMHTFAMDXEPK-QGZVFWFLSA-N
XLogP3.03
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[6-[(1S)-1-hydroxypropyl]-3-pyridinyl]-methylamino]benzonitrile
CID 103938718
3-[[(6-acetyl-3-pyridinyl)-methylamino]methyl]benzonitrile
CID 83119462
1-[5-[methyl-[(4-methylphenyl)methyl]amino]-2-pyridinyl]propan-1-ol
CID 115940380
3-[[6-(1-hydroxypropyl)-3-pyridinyl]-methylamino]propanenitrile
CID 112585242
(1S)-1-[5-[methyl(2-phenylethyl)amino]-2-pyridinyl]propan-1-ol
CID 103938832
3-[(4-amino-3-ethoxy-N-methylanilino)methyl]benzonitrile
CID 63675919
(1R)-1-[5-[methyl(pyridin-2-ylmethyl)amino]-2-pyridinyl]propan-1-ol
CID 103938385
2-amino-5-[(3-cyanophenyl)methyl-methylamino]benzonitrile
CID 115499440
1-[5-[methyl(propyl)amino]-2-pyridinyl]propan-1-ol
CID 112585264
3-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzonitrile
CID 62968970
1-[5-[(2-bromophenyl)methyl-methylamino]-2-pyridinyl]propan-1-ol
CID 115940397
6-[(1S)-1-aminopropyl]-N-methyl-N-[(3-methylphenyl)methyl]pyridin-3-amine
CID 103937054

Frequently Asked Questions

What is the IUPAC name of 3-[[[6-[(1R)-1-hydroxypropyl]-3-pyridinyl]-methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[[6-[(1R)-1-hydroxypropyl]-3-pyridinyl]-methylamino]methyl]benzonitrile (CID 103938713) is 3-[[[6-[(1R)-1-hydroxypropyl]-3-pyridinyl]-methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[6-[(1R)-1-hydroxypropyl]-3-pyridinyl]-methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[[6-[(1R)-1-hydroxypropyl]-3-pyridinyl]-methylamino]methyl]benzonitrile is CC[C@@H](O)c1ccc(N(C)Cc2cccc(C#N)c2)cn1.
What is the InChIKey of 3-[[[6-[(1R)-1-hydroxypropyl]-3-pyridinyl]-methylamino]methyl]benzonitrile?
The InChIKey is PDVMHTFAMDXEPK-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H19N3O/c1-3-17(21)16-8-7-15(11-19-16)20(2)12-14-6-4-5-13(9-14)10-18/h4-9,11,17,21H,3,12H2,1-2H3/t17-/m1/s1.
What are the key properties of 3-[[[6-[(1R)-1-hydroxypropyl]-3-pyridinyl]-methylamino]methyl]benzonitrile?
3-[[[6-[(1R)-1-hydroxypropyl]-3-pyridinyl]-methylamino]methyl]benzonitrile has a molecular weight of 281.36 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[6-[(1R)-1-hydroxypropyl]-3-pyridinyl]-methylamino]methyl]benzonitrile is sourced from PubChem (CID 103938713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).