3-methyl-1H-pyridin-2-one;4-phenylbutan-1-amine

C16H22N2O — CID 67909576

IUPAC3-methyl-1H-pyridin-2-one;4-phenylbutan-1-amine
SMILESCc1ccc[nH]c1=O.NCCCCc1ccccc1
InChIInChI=1S/C10H15N.C6H7NO/c11-9-5-4-8-10-6-2-1-3-7-10;1-5-3-2-4-7-6(5)8/h1-3,6-7H,4-5,8-9,11H2;2-4H,1H3,(H,7,8)
InChIKeyXHWAOKMVDPJLFP-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.65
Rot. Bonds4

About 3-methyl-1H-pyridin-2-one;4-phenylbutan-1-amine

3-methyl-1H-pyridin-2-one;4-phenylbutan-1-amine (PubChem CID 67909576) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 3-methyl-1H-pyridin-2-one;4-phenylbutan-1-amine.

Molecular Properties

Compound Name3-methyl-1H-pyridin-2-one;4-phenylbutan-1-amine
PubChem CID67909576
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name3-methyl-1H-pyridin-2-one;4-phenylbutan-1-amine
SMILESCc1ccc[nH]c1=O.NCCCCc1ccccc1
InChIInChI=1S/C10H15N.C6H7NO/c11-9-5-4-8-10-6-2-1-3-7-10;1-5-3-2-4-7-6(5)8/h1-3,6-7H,4-5,8-9,11H2;2-4H,1H3,(H,7,8)
InChIKeyXHWAOKMVDPJLFP-UHFFFAOYSA-N
XLogP2.65
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

13-phenyltridecan-1-amine
CID 19801439
4-phenylbutan-1-amine;hydrochloride
CID 44630065
benzene;3-phenylpropan-1-amine
CID 174865683
3-phenylpropan-1-amine;propane
CID 70273467
4-phenylbutan-1-amine;4-phenylbutan-2-one
CID 143577690
butan-1-amine;dodecylbenzene
CID 158824240
4-[4-(4-aminobutyl)phenyl]butan-1-amine
CID 13016028
4-phenylbutylbenzene
CID 141301927
8-amino-1-phenyloctan-4-one
CID 116571907
hafnium;4-phenylbutylbenzene
CID 175889972
methane;4-phenylbutylbenzene
CID 173386802
4-(3-phenylphenyl)butan-1-amine
CID 117324209

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1H-pyridin-2-one;4-phenylbutan-1-amine?
The IUPAC name of 3-methyl-1H-pyridin-2-one;4-phenylbutan-1-amine (CID 67909576) is 3-methyl-1H-pyridin-2-one;4-phenylbutan-1-amine.
What is the SMILES notation for 3-methyl-1H-pyridin-2-one;4-phenylbutan-1-amine?
The canonical SMILES for 3-methyl-1H-pyridin-2-one;4-phenylbutan-1-amine is Cc1ccc[nH]c1=O.NCCCCc1ccccc1.
What is the InChIKey of 3-methyl-1H-pyridin-2-one;4-phenylbutan-1-amine?
The InChIKey is XHWAOKMVDPJLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N.C6H7NO/c11-9-5-4-8-10-6-2-1-3-7-10;1-5-3-2-4-7-6(5)8/h1-3,6-7H,4-5,8-9,11H2;2-4H,1H3,(H,7,8).
What are the key properties of 3-methyl-1H-pyridin-2-one;4-phenylbutan-1-amine?
3-methyl-1H-pyridin-2-one;4-phenylbutan-1-amine has a molecular weight of 258.37 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1H-pyridin-2-one;4-phenylbutan-1-amine is sourced from PubChem (CID 67909576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).