5-[[4-(2-methylpropyl)phenyl]methylamino]pentan-2-one

C16H25NO — CID 115236449

IUPAC5-[[4-(2-methylpropyl)phenyl]methylamino]pentan-2-one
SMILESCC(=O)CCCNCc1ccc(CC(C)C)cc1
InChIInChI=1S/C16H25NO/c1-13(2)11-15-6-8-16(9-7-15)12-17-10-4-5-14(3)18/h6-9,13,17H,4-5,10-12H2,1-3H3
InChIKeyIKVQRXRJZDWIBU-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.34
Rot. Bonds8

About 5-[[4-(2-methylpropyl)phenyl]methylamino]pentan-2-one

5-[[4-(2-methylpropyl)phenyl]methylamino]pentan-2-one (PubChem CID 115236449) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 5-[[4-(2-methylpropyl)phenyl]methylamino]pentan-2-one.

Molecular Properties

Compound Name5-[[4-(2-methylpropyl)phenyl]methylamino]pentan-2-one
PubChem CID115236449
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name5-[[4-(2-methylpropyl)phenyl]methylamino]pentan-2-one
SMILESCC(=O)CCCNCc1ccc(CC(C)C)cc1
InChIInChI=1S/C16H25NO/c1-13(2)11-15-6-8-16(9-7-15)12-17-10-4-5-14(3)18/h6-9,13,17H,4-5,10-12H2,1-3H3
InChIKeyIKVQRXRJZDWIBU-UHFFFAOYSA-N
XLogP3.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-methoxyphenyl)methylamino]pentan-2-one
CID 115236436
2-chloro-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine
CID 115214797
1-[4-(2-methylpropyl)phenyl]-N-[[4-(2-methylpropyl)phenyl]methyl]methanamine
CID 101376934
N-[[4-(2-methylpropyl)phenyl]methyl]propan-1-amine
CID 63888318
4-[(4-propan-2-ylphenyl)methylamino]butanamide
CID 60863561
5-[(4-fluoro-3-methylphenyl)methylamino]pentan-2-one
CID 115236437
1-[2-[4-(2-methylpropyl)phenyl]ethylamino]propan-2-one
CID 115234971
4-[[[4-(2-methylpropyl)phenyl]methylamino]methyl]phenol
CID 115688990
5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pentan-2-one
CID 115236441
methyl 4-[(4-propan-2-ylphenyl)methylamino]butanoate
CID 54917794
4-oxopentyl 2-[4-(2-methylpropyl)phenyl]acetate
CID 78846651
N-[[4-(2-methylpropyl)phenyl]methyl]-2-phenylethanamine
CID 79017859

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-methylpropyl)phenyl]methylamino]pentan-2-one?
The IUPAC name of 5-[[4-(2-methylpropyl)phenyl]methylamino]pentan-2-one (CID 115236449) is 5-[[4-(2-methylpropyl)phenyl]methylamino]pentan-2-one.
What is the SMILES notation for 5-[[4-(2-methylpropyl)phenyl]methylamino]pentan-2-one?
The canonical SMILES for 5-[[4-(2-methylpropyl)phenyl]methylamino]pentan-2-one is CC(=O)CCCNCc1ccc(CC(C)C)cc1.
What is the InChIKey of 5-[[4-(2-methylpropyl)phenyl]methylamino]pentan-2-one?
The InChIKey is IKVQRXRJZDWIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-13(2)11-15-6-8-16(9-7-15)12-17-10-4-5-14(3)18/h6-9,13,17H,4-5,10-12H2,1-3H3.
What are the key properties of 5-[[4-(2-methylpropyl)phenyl]methylamino]pentan-2-one?
5-[[4-(2-methylpropyl)phenyl]methylamino]pentan-2-one has a molecular weight of 247.38 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-methylpropyl)phenyl]methylamino]pentan-2-one is sourced from PubChem (CID 115236449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).