2-methyl-1-[4-(methylaminomethyl)phenyl]pentan-3-one

C14H21NO — CID 91113602

IUPAC2-methyl-1-[4-(methylaminomethyl)phenyl]pentan-3-one
SMILESCCC(=O)C(C)Cc1ccc(CNC)cc1
InChIInChI=1S/C14H21NO/c1-4-14(16)11(2)9-12-5-7-13(8-6-12)10-15-3/h5-8,11,15H,4,9-10H2,1-3H3
InChIKeyPMQFFTDPCBOBRB-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.56
Rot. Bonds6

About 2-methyl-1-[4-(methylaminomethyl)phenyl]pentan-3-one

2-methyl-1-[4-(methylaminomethyl)phenyl]pentan-3-one (PubChem CID 91113602) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 2-methyl-1-[4-(methylaminomethyl)phenyl]pentan-3-one.

Molecular Properties

Compound Name2-methyl-1-[4-(methylaminomethyl)phenyl]pentan-3-one
PubChem CID91113602
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name2-methyl-1-[4-(methylaminomethyl)phenyl]pentan-3-one
SMILESCCC(=O)C(C)Cc1ccc(CNC)cc1
InChIInChI=1S/C14H21NO/c1-4-14(16)11(2)9-12-5-7-13(8-6-12)10-15-3/h5-8,11,15H,4,9-10H2,1-3H3
InChIKeyPMQFFTDPCBOBRB-UHFFFAOYSA-N
XLogP2.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-hydroxyphenyl)-2-methylpentan-3-one
CID 66598933
3-methyl-4-[4-(2-methyl-3-oxobutyl)phenyl]butan-2-one
CID 19020081
1-(3,4-dimethoxyphenyl)-2-methylpentan-3-one
CID 79019340
3-[4-(methylaminomethyl)phenyl]propanoic acid
CID 138583919
2-methyl-1-pyridin-3-ylpentan-3-one
CID 57063498
N-[1-[4-[2-[4-(methylaminomethyl)phenyl]ethynyl]phenyl]propan-2-yl]acetamide
CID 123967910
methane;4-(methylaminomethyl)benzoic acid
CID 159753139
3-[4-[(methoxyamino)methyl]phenyl]-2-methylpropanoic acid
CID 90304871
1-[4-(difluoromethyl)phenyl]-N-methylmethanamine
CID 84654057
4-methyl-3-oxo-5-phenylpentanoate
CID 23004149
methyl 2-[4-(methylaminomethyl)phenyl]acetate
CID 23594251
molecular hydrogen;1-phenyl-2-(propan-2-ylamino)pentan-3-one
CID 176556293

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(methylaminomethyl)phenyl]pentan-3-one?
The IUPAC name of 2-methyl-1-[4-(methylaminomethyl)phenyl]pentan-3-one (CID 91113602) is 2-methyl-1-[4-(methylaminomethyl)phenyl]pentan-3-one.
What is the SMILES notation for 2-methyl-1-[4-(methylaminomethyl)phenyl]pentan-3-one?
The canonical SMILES for 2-methyl-1-[4-(methylaminomethyl)phenyl]pentan-3-one is CCC(=O)C(C)Cc1ccc(CNC)cc1.
What is the InChIKey of 2-methyl-1-[4-(methylaminomethyl)phenyl]pentan-3-one?
The InChIKey is PMQFFTDPCBOBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-4-14(16)11(2)9-12-5-7-13(8-6-12)10-15-3/h5-8,11,15H,4,9-10H2,1-3H3.
What are the key properties of 2-methyl-1-[4-(methylaminomethyl)phenyl]pentan-3-one?
2-methyl-1-[4-(methylaminomethyl)phenyl]pentan-3-one has a molecular weight of 219.33 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(methylaminomethyl)phenyl]pentan-3-one is sourced from PubChem (CID 91113602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).