4-[[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]methyl]pyridine-2-carbonitrile

C16H20N4 — CID 66403989

IUPAC4-[[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]methyl]pyridine-2-carbonitrile
SMILESCC(C)CNCc1ccn(Cc2ccnc(C#N)c2)c1
InChIInChI=1S/C16H20N4/c1-13(2)9-18-10-15-4-6-20(12-15)11-14-3-5-19-16(7-14)8-17/h3-7,12-13,18H,9-11H2,1-2H3
InChIKeyPATLDTVXBBYWEU-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.55
Rot. Bonds6

About 4-[[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]methyl]pyridine-2-carbonitrile

4-[[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]methyl]pyridine-2-carbonitrile (PubChem CID 66403989) has the molecular formula C16H20N4 and a molecular weight of 268.36 g/mol. Its IUPAC name is 4-[[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]methyl]pyridine-2-carbonitrile
PubChem CID66403989
Molecular FormulaC16H20N4
Molecular Weight268.36 g/mol
Exact Mass268.17
IUPAC Name4-[[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]methyl]pyridine-2-carbonitrile
SMILESCC(C)CNCc1ccn(Cc2ccnc(C#N)c2)c1
InChIInChI=1S/C16H20N4/c1-13(2)9-18-10-15-4-6-20(12-15)11-14-3-5-19-16(7-14)8-17/h3-7,12-13,18H,9-11H2,1-2H3
InChIKeyPATLDTVXBBYWEU-UHFFFAOYSA-N
XLogP2.55
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-1-amine
CID 104801282
4-[[3-(1-hydroxybutyl)pyrrol-1-yl]methyl]pyridine-2-carbonitrile
CID 79108225
4-[[(4-propan-2-ylphenyl)methylamino]methyl]pyridine-2-carbonitrile
CID 63882717
2,2-dimethyl-4-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]butanenitrile
CID 66404601
4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]pyridine-2-carbonitrile
CID 63885775
N-[[1-(methoxymethyl)pyrrol-3-yl]methyl]-2-methylpropan-1-amine
CID 66404189
4-[(2-methylpropoxyamino)methyl]pyridine-2-carbonitrile
CID 82715637
4-[[2-[di(propan-2-yl)amino]ethylamino]methyl]pyridine-2-carbonitrile
CID 63889442
N-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-1-amine
CID 66406611
N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-1-amine
CID 66403991
2-methyl-N-[[1-(2-methylbutyl)pyrrol-3-yl]methyl]propan-1-amine
CID 66406832
2,2-dimethyl-6-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]hexanenitrile
CID 106713558

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]methyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]methyl]pyridine-2-carbonitrile (CID 66403989) is 4-[[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]methyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]methyl]pyridine-2-carbonitrile is CC(C)CNCc1ccn(Cc2ccnc(C#N)c2)c1.
What is the InChIKey of 4-[[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]methyl]pyridine-2-carbonitrile?
The InChIKey is PATLDTVXBBYWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4/c1-13(2)9-18-10-15-4-6-20(12-15)11-14-3-5-19-16(7-14)8-17/h3-7,12-13,18H,9-11H2,1-2H3.
What are the key properties of 4-[[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]methyl]pyridine-2-carbonitrile?
4-[[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]methyl]pyridine-2-carbonitrile has a molecular weight of 268.36 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 66403989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).