1-[4-[3,3-bis(methylamino)propyl]phenyl]ethanone

C13H20N2O — CID 175185737

IUPAC1-[4-[3,3-bis(methylamino)propyl]phenyl]ethanone
SMILESCNC(CCc1ccc(C(C)=O)cc1)NC
InChIInChI=1S/C13H20N2O/c1-10(16)12-7-4-11(5-8-12)6-9-13(14-2)15-3/h4-5,7-8,13-15H,6,9H2,1-3H3
InChIKeyFBJMZMYLBKDWKP-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.59
Rot. Bonds6

About 1-[4-[3,3-bis(methylamino)propyl]phenyl]ethanone

1-[4-[3,3-bis(methylamino)propyl]phenyl]ethanone (PubChem CID 175185737) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 1-[4-[3,3-bis(methylamino)propyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3,3-bis(methylamino)propyl]phenyl]ethanone
PubChem CID175185737
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name1-[4-[3,3-bis(methylamino)propyl]phenyl]ethanone
SMILESCNC(CCc1ccc(C(C)=O)cc1)NC
InChIInChI=1S/C13H20N2O/c1-10(16)12-7-4-11(5-8-12)6-9-13(14-2)15-3/h4-5,7-8,13-15H,6,9H2,1-3H3
InChIKeyFBJMZMYLBKDWKP-UHFFFAOYSA-N
XLogP1.59
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-iodoethyl)phenyl]ethanone
CID 18402562
1-[4-(4-hydroxybutyl)phenyl]ethanone
CID 14995223
3-(4-acetylphenyl)propanal
CID 11030349
4-[4-(4-acetylphenyl)phenyl]butan-2-yl acetate
CID 21468304
2-[(4-acetylphenyl)methyl-methylamino]-N-methylpropanamide
CID 50960177
(2S)-2-[(4-acetylphenyl)methyl-methylamino]-N-methylpropanamide
CID 95125483
1-(4-acetylphenyl)ethanone;methane
CID 159515104
ethane;1-(4-hexadecylphenyl)ethanone
CID 144958905
1-[4-(4-pyridin-4-ylbutyl)phenyl]ethanone
CID 97356056
1-(4-ethylphenyl)ethanone;formaldehyde
CID 143666715
3-[(4-acetylphenyl)methyl]-4-aminobutan-2-one
CID 70492292
1-[4-[[2-[(4-acetylphenyl)methyl]phenyl]methyl]phenyl]propan-2-one
CID 142235014

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,3-bis(methylamino)propyl]phenyl]ethanone?
The IUPAC name of 1-[4-[3,3-bis(methylamino)propyl]phenyl]ethanone (CID 175185737) is 1-[4-[3,3-bis(methylamino)propyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[3,3-bis(methylamino)propyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[3,3-bis(methylamino)propyl]phenyl]ethanone is CNC(CCc1ccc(C(C)=O)cc1)NC.
What is the InChIKey of 1-[4-[3,3-bis(methylamino)propyl]phenyl]ethanone?
The InChIKey is FBJMZMYLBKDWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-10(16)12-7-4-11(5-8-12)6-9-13(14-2)15-3/h4-5,7-8,13-15H,6,9H2,1-3H3.
What are the key properties of 1-[4-[3,3-bis(methylamino)propyl]phenyl]ethanone?
1-[4-[3,3-bis(methylamino)propyl]phenyl]ethanone has a molecular weight of 220.32 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,3-bis(methylamino)propyl]phenyl]ethanone is sourced from PubChem (CID 175185737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).