2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-4-methylpyridine-3-carbonitrile

C12H15N3O — CID 115455046

IUPAC2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-4-methylpyridine-3-carbonitrile
SMILESCc1ccnc(NCC2(CO)CC2)c1C#N
InChIInChI=1S/C12H15N3O/c1-9-2-5-14-11(10(9)6-13)15-7-12(8-16)3-4-12/h2,5,16H,3-4,7-8H2,1H3,(H,14,15)
InChIKeyRPWVOFPCDBINPH-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.45
Rot. Bonds4

About 2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-4-methylpyridine-3-carbonitrile

2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-4-methylpyridine-3-carbonitrile (PubChem CID 115455046) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-4-methylpyridine-3-carbonitrile
PubChem CID115455046
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-4-methylpyridine-3-carbonitrile
SMILESCc1ccnc(NCC2(CO)CC2)c1C#N
InChIInChI=1S/C12H15N3O/c1-9-2-5-14-11(10(9)6-13)15-7-12(8-16)3-4-12/h2,5,16H,3-4,7-8H2,1H3,(H,14,15)
InChIKeyRPWVOFPCDBINPH-UHFFFAOYSA-N
XLogP1.45
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-4-methylpyridine-3-carbonitrile?
The IUPAC name of 2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-4-methylpyridine-3-carbonitrile (CID 115455046) is 2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-4-methylpyridine-3-carbonitrile is Cc1ccnc(NCC2(CO)CC2)c1C#N.
What is the InChIKey of 2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-4-methylpyridine-3-carbonitrile?
The InChIKey is RPWVOFPCDBINPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-9-2-5-14-11(10(9)6-13)15-7-12(8-16)3-4-12/h2,5,16H,3-4,7-8H2,1H3,(H,14,15).
What are the key properties of 2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-4-methylpyridine-3-carbonitrile?
2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-4-methylpyridine-3-carbonitrile has a molecular weight of 217.27 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 115455046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).