1-[2-amino-4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]phenyl]ethanone

C16H27N3O — CID 104528581

IUPAC1-[2-amino-4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(NC(CC(C)C)CN(C)C)cc1N
InChIInChI=1S/C16H27N3O/c1-11(2)8-14(10-19(4)5)18-13-6-7-15(12(3)20)16(17)9-13/h6-7,9,11,14,18H,8,10,17H2,1-5H3
InChIKeyZPDYNKNQLSFTRW-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.86
Rot. Bonds7

About 1-[2-amino-4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]phenyl]ethanone

1-[2-amino-4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]phenyl]ethanone (PubChem CID 104528581) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-[2-amino-4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]phenyl]ethanone
PubChem CID104528581
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-[2-amino-4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(NC(CC(C)C)CN(C)C)cc1N
InChIInChI=1S/C16H27N3O/c1-11(2)8-14(10-19(4)5)18-13-6-7-15(12(3)20)16(17)9-13/h6-7,9,11,14,18H,8,10,17H2,1-5H3
InChIKeyZPDYNKNQLSFTRW-UHFFFAOYSA-N
XLogP2.86
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(4-methylpentan-2-ylamino)benzoic acid
CID 104500250
1-[2-amino-4-(1-cyclopentylethylamino)phenyl]ethanone
CID 104528885
1-[2-amino-4-[3-(dimethylamino)propylamino]phenyl]ethanone
CID 104528251
2-amino-5-[1-(dimethylamino)propan-2-ylamino]benzamide
CID 82950580
N-(4-acetylphenyl)-N'-[1-(dimethylamino)-4-methylpentan-2-yl]oxamide
CID 71888767
2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-5-methylbenzoic acid
CID 62516224
1-[2-amino-4-(1-thiophen-2-ylpropan-2-ylamino)phenyl]ethanone
CID 104528838
1-[2-amino-4-(2-hydroxyethylamino)phenyl]ethanone
CID 104528257
5-bromo-2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]benzoic acid
CID 114895528
1-[2-amino-5-(butan-2-ylamino)phenyl]ethanone
CID 104612184
5-amino-6-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]pyridine-3-carboxylic acid
CID 81439016
2-(3-amino-4-methylanilino)-4-methylpentan-1-ol
CID 62911636

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[2-amino-4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]phenyl]ethanone (CID 104528581) is 1-[2-amino-4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[2-amino-4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]phenyl]ethanone is CC(=O)c1ccc(NC(CC(C)C)CN(C)C)cc1N.
What is the InChIKey of 1-[2-amino-4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]phenyl]ethanone?
The InChIKey is ZPDYNKNQLSFTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-11(2)8-14(10-19(4)5)18-13-6-7-15(12(3)20)16(17)9-13/h6-7,9,11,14,18H,8,10,17H2,1-5H3.
What are the key properties of 1-[2-amino-4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]phenyl]ethanone?
1-[2-amino-4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]phenyl]ethanone has a molecular weight of 277.41 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 104528581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).