6-[2-methyl-5-[4-(methylaminomethyl)phenyl]phenyl]hexan-2-one

C21H27NO — CID 144853167

IUPAC6-[2-methyl-5-[4-(methylaminomethyl)phenyl]phenyl]hexan-2-one
SMILESCNCc1ccc(-c2ccc(C)c(CCCCC(C)=O)c2)cc1
InChIInChI=1S/C21H27NO/c1-16-8-11-21(14-20(16)7-5-4-6-17(2)23)19-12-9-18(10-13-19)15-22-3/h8-14,22H,4-7,15H2,1-3H3
InChIKeyHGLIPQFDGUZBSQ-UHFFFAOYSA-N
MW309.45 g/mol
LogP4.68
Rot. Bonds8

About 6-[2-methyl-5-[4-(methylaminomethyl)phenyl]phenyl]hexan-2-one

6-[2-methyl-5-[4-(methylaminomethyl)phenyl]phenyl]hexan-2-one (PubChem CID 144853167) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is 6-[2-methyl-5-[4-(methylaminomethyl)phenyl]phenyl]hexan-2-one.

Molecular Properties

Compound Name6-[2-methyl-5-[4-(methylaminomethyl)phenyl]phenyl]hexan-2-one
PubChem CID144853167
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name6-[2-methyl-5-[4-(methylaminomethyl)phenyl]phenyl]hexan-2-one
SMILESCNCc1ccc(-c2ccc(C)c(CCCCC(C)=O)c2)cc1
InChIInChI=1S/C21H27NO/c1-16-8-11-21(14-20(16)7-5-4-6-17(2)23)19-12-9-18(10-13-19)15-22-3/h8-14,22H,4-7,15H2,1-3H3
InChIKeyHGLIPQFDGUZBSQ-UHFFFAOYSA-N
XLogP4.68
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.68
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

6-[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one
CID 71088785
N-[[4-(3,4-dimethylphenyl)phenyl]methyl]acetamide
CID 68720830
1-[4-(methylaminomethyl)phenyl]-3-(6-oxoheptyl)thiourea
CID 177228186
4-[4-(methylaminomethyl)phenyl]phenol;hydrochloride
CID 135326536
4-[2-methyl-5-[2-(4-methylphenyl)ethylamino]phenyl]butan-2-one
CID 144767974
methyl 4-[4-(6-oxoheptyl)phenyl]benzoate
CID 142052369
2-ethyl-1-methyl-4-(4-propylphenyl)benzene
CID 123879424
4-(3,4-dimethylphenyl)butan-2-one;propane
CID 143070567
6-(2-methoxy-4,5-dimethylphenyl)hexan-2-one
CID 98014751
4-[4-(4-oxopentyl)phenyl]butylcarbamic acid
CID 91326870
3-[4-(methylaminomethyl)phenyl]propanoic acid
CID 138583919
methane;5-(4-methylphenyl)pentan-2-one
CID 159376155

Frequently Asked Questions

What is the IUPAC name of 6-[2-methyl-5-[4-(methylaminomethyl)phenyl]phenyl]hexan-2-one?
The IUPAC name of 6-[2-methyl-5-[4-(methylaminomethyl)phenyl]phenyl]hexan-2-one (CID 144853167) is 6-[2-methyl-5-[4-(methylaminomethyl)phenyl]phenyl]hexan-2-one.
What is the SMILES notation for 6-[2-methyl-5-[4-(methylaminomethyl)phenyl]phenyl]hexan-2-one?
The canonical SMILES for 6-[2-methyl-5-[4-(methylaminomethyl)phenyl]phenyl]hexan-2-one is CNCc1ccc(-c2ccc(C)c(CCCCC(C)=O)c2)cc1.
What is the InChIKey of 6-[2-methyl-5-[4-(methylaminomethyl)phenyl]phenyl]hexan-2-one?
The InChIKey is HGLIPQFDGUZBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO/c1-16-8-11-21(14-20(16)7-5-4-6-17(2)23)19-12-9-18(10-13-19)15-22-3/h8-14,22H,4-7,15H2,1-3H3.
What are the key properties of 6-[2-methyl-5-[4-(methylaminomethyl)phenyl]phenyl]hexan-2-one?
6-[2-methyl-5-[4-(methylaminomethyl)phenyl]phenyl]hexan-2-one has a molecular weight of 309.45 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-methyl-5-[4-(methylaminomethyl)phenyl]phenyl]hexan-2-one is sourced from PubChem (CID 144853167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).