1-[3,5-bis(methylaminomethyl)phenyl]ethanone

C12H18N2O — CID 176977307

IUPAC1-[3,5-bis(methylaminomethyl)phenyl]ethanone
SMILESCNCc1cc(CNC)cc(C(C)=O)c1
InChIInChI=1S/C12H18N2O/c1-9(15)12-5-10(7-13-2)4-11(6-12)8-14-3/h4-6,13-14H,7-8H2,1-3H3
InChIKeyLZQFTCSDGCJKSH-UHFFFAOYSA-N
MW206.29 g/mol
LogP1.33
Rot. Bonds5

About 1-[3,5-bis(methylaminomethyl)phenyl]ethanone

1-[3,5-bis(methylaminomethyl)phenyl]ethanone (PubChem CID 176977307) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 1-[3,5-bis(methylaminomethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3,5-bis(methylaminomethyl)phenyl]ethanone
PubChem CID176977307
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name1-[3,5-bis(methylaminomethyl)phenyl]ethanone
SMILESCNCc1cc(CNC)cc(C(C)=O)c1
InChIInChI=1S/C12H18N2O/c1-9(15)12-5-10(7-13-2)4-11(6-12)8-14-3/h4-6,13-14H,7-8H2,1-3H3
InChIKeyLZQFTCSDGCJKSH-UHFFFAOYSA-N
XLogP1.33
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-acetamido-N-methyl-5-(methylaminomethyl)benzamide
CID 59821039
N-[[3,5-bis(acetamidomethyl)phenyl]methyl]acetamide
CID 70538979
methyl 2-[3-fluoro-5-(methylaminomethyl)phenyl]acetate
CID 162750314
N,N-dimethyl-3-(methylaminomethyl)benzamide
CID 83814364
1-[3-ethyl-5-(methoxymethyl)phenyl]ethanone
CID 89361495
methane;4-(methylaminomethyl)benzoic acid
CID 159753139
3,5-diacetyl-N-methylbenzamide;ethane
CID 142854666
1-methyl-3-[[3-(methylaminomethyl)phenyl]methyl]urea
CID 23563356
ethane;1-methyl-3-[[3-(methylaminomethyl)phenyl]methyl]urea
CID 142017066
N,N-dimethyl-4-(methylaminomethyl)benzamide
CID 155590632
1-(3,4-diethylphenyl)-N-methylmethanamine
CID 115482275
1-(3,5-ditert-butylphenyl)-N-methylmethanamine
CID 59420108

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(methylaminomethyl)phenyl]ethanone?
The IUPAC name of 1-[3,5-bis(methylaminomethyl)phenyl]ethanone (CID 176977307) is 1-[3,5-bis(methylaminomethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3,5-bis(methylaminomethyl)phenyl]ethanone?
The canonical SMILES for 1-[3,5-bis(methylaminomethyl)phenyl]ethanone is CNCc1cc(CNC)cc(C(C)=O)c1.
What is the InChIKey of 1-[3,5-bis(methylaminomethyl)phenyl]ethanone?
The InChIKey is LZQFTCSDGCJKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-9(15)12-5-10(7-13-2)4-11(6-12)8-14-3/h4-6,13-14H,7-8H2,1-3H3.
What are the key properties of 1-[3,5-bis(methylaminomethyl)phenyl]ethanone?
1-[3,5-bis(methylaminomethyl)phenyl]ethanone has a molecular weight of 206.29 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(methylaminomethyl)phenyl]ethanone is sourced from PubChem (CID 176977307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).