1-methyl-4-[[3-(propan-2-ylamino)propylamino]methyl]pyridin-2-one

C13H23N3O — CID 114039693

IUPAC1-methyl-4-[[3-(propan-2-ylamino)propylamino]methyl]pyridin-2-one
SMILESCC(C)NCCCNCc1ccn(C)c(=O)c1
InChIInChI=1S/C13H23N3O/c1-11(2)15-7-4-6-14-10-12-5-8-16(3)13(17)9-12/h5,8-9,11,14-15H,4,6-7,10H2,1-3H3
InChIKeyKLIXIZKKKGNULZ-UHFFFAOYSA-N
MW237.35 g/mol
LogP0.86
Rot. Bonds7

About 1-methyl-4-[[3-(propan-2-ylamino)propylamino]methyl]pyridin-2-one

1-methyl-4-[[3-(propan-2-ylamino)propylamino]methyl]pyridin-2-one (PubChem CID 114039693) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 1-methyl-4-[[3-(propan-2-ylamino)propylamino]methyl]pyridin-2-one.

Molecular Properties

Compound Name1-methyl-4-[[3-(propan-2-ylamino)propylamino]methyl]pyridin-2-one
PubChem CID114039693
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name1-methyl-4-[[3-(propan-2-ylamino)propylamino]methyl]pyridin-2-one
SMILESCC(C)NCCCNCc1ccn(C)c(=O)c1
InChIInChI=1S/C13H23N3O/c1-11(2)15-7-4-6-14-10-12-5-8-16(3)13(17)9-12/h5,8-9,11,14-15H,4,6-7,10H2,1-3H3
InChIKeyKLIXIZKKKGNULZ-UHFFFAOYSA-N
XLogP0.86
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N'-propan-2-ylpropane-1,3-diamine
CID 61150632
N-[(2-methyl-4-pyridinyl)methyl]-N'-propan-2-ylpropane-1,3-diamine
CID 106752892
4-[[[(1R)-1,2-diphenylethyl]amino]methyl]-1-methylpyridin-2-one
CID 94402617
N-(furan-3-ylmethyl)-N'-propan-2-ylethane-1,2-diamine
CID 62560326
N-[(3-bromo-5-methylphenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine
CID 104851468
1,3-dimethyl-5-[3-(propan-2-ylamino)propyl]benzimidazol-2-one
CID 96677960
N-[(2-methyl-4-pyridinyl)methyl]-N'-propan-2-ylethane-1,2-diamine
CID 106752860
3-[4-(propan-2-ylamino)butyl]-1-propylpyrimidine-2,4-dione
CID 63812517
N-[(1-methylpyrrol-3-yl)methyl]-4-(propan-2-ylamino)butanamide
CID 114182663
1-[2-(furan-3-ylmethylamino)ethyl]-3-propan-2-ylimidazol-2-one
CID 80582315
5-methyl-N-[(1-methylpyrrol-3-yl)methyl]hexan-1-amine
CID 115325132
4-[[(4,4-dimethyl-2-oxopyrrolidin-3-yl)amino]methyl]-1-methylpyridin-2-one
CID 146139434

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[3-(propan-2-ylamino)propylamino]methyl]pyridin-2-one?
The IUPAC name of 1-methyl-4-[[3-(propan-2-ylamino)propylamino]methyl]pyridin-2-one (CID 114039693) is 1-methyl-4-[[3-(propan-2-ylamino)propylamino]methyl]pyridin-2-one.
What is the SMILES notation for 1-methyl-4-[[3-(propan-2-ylamino)propylamino]methyl]pyridin-2-one?
The canonical SMILES for 1-methyl-4-[[3-(propan-2-ylamino)propylamino]methyl]pyridin-2-one is CC(C)NCCCNCc1ccn(C)c(=O)c1.
What is the InChIKey of 1-methyl-4-[[3-(propan-2-ylamino)propylamino]methyl]pyridin-2-one?
The InChIKey is KLIXIZKKKGNULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-11(2)15-7-4-6-14-10-12-5-8-16(3)13(17)9-12/h5,8-9,11,14-15H,4,6-7,10H2,1-3H3.
What are the key properties of 1-methyl-4-[[3-(propan-2-ylamino)propylamino]methyl]pyridin-2-one?
1-methyl-4-[[3-(propan-2-ylamino)propylamino]methyl]pyridin-2-one has a molecular weight of 237.35 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[3-(propan-2-ylamino)propylamino]methyl]pyridin-2-one is sourced from PubChem (CID 114039693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).