1-[4-(4,4-dimethylhexan-2-yl)-3-(propan-2-ylamino)phenyl]ethanone

C19H31NO — CID 176939631

IUPAC1-[4-(4,4-dimethylhexan-2-yl)-3-(propan-2-ylamino)phenyl]ethanone
SMILESCCC(C)(C)CC(C)c1ccc(C(C)=O)cc1NC(C)C
InChIInChI=1S/C19H31NO/c1-8-19(6,7)12-14(4)17-10-9-16(15(5)21)11-18(17)20-13(2)3/h9-11,13-14,20H,8,12H2,1-7H3
InChIKeySZYMYNGTOSRZGK-UHFFFAOYSA-N
MW289.46 g/mol
LogP5.64
Rot. Bonds7

About 1-[4-(4,4-dimethylhexan-2-yl)-3-(propan-2-ylamino)phenyl]ethanone

1-[4-(4,4-dimethylhexan-2-yl)-3-(propan-2-ylamino)phenyl]ethanone (PubChem CID 176939631) has the molecular formula C19H31NO and a molecular weight of 289.46 g/mol. Its IUPAC name is 1-[4-(4,4-dimethylhexan-2-yl)-3-(propan-2-ylamino)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(4,4-dimethylhexan-2-yl)-3-(propan-2-ylamino)phenyl]ethanone
PubChem CID176939631
Molecular FormulaC19H31NO
Molecular Weight289.46 g/mol
Exact Mass289.24
IUPAC Name1-[4-(4,4-dimethylhexan-2-yl)-3-(propan-2-ylamino)phenyl]ethanone
SMILESCCC(C)(C)CC(C)c1ccc(C(C)=O)cc1NC(C)C
InChIInChI=1S/C19H31NO/c1-8-19(6,7)12-14(4)17-10-9-16(15(5)21)11-18(17)20-13(2)3/h9-11,13-14,20H,8,12H2,1-7H3
InChIKeySZYMYNGTOSRZGK-UHFFFAOYSA-N
XLogP5.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.46
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,4-dimethylhexan-2-yl)-3-(propan-2-ylamino)phenyl]ethanone?
The IUPAC name of 1-[4-(4,4-dimethylhexan-2-yl)-3-(propan-2-ylamino)phenyl]ethanone (CID 176939631) is 1-[4-(4,4-dimethylhexan-2-yl)-3-(propan-2-ylamino)phenyl]ethanone.
What is the SMILES notation for 1-[4-(4,4-dimethylhexan-2-yl)-3-(propan-2-ylamino)phenyl]ethanone?
The canonical SMILES for 1-[4-(4,4-dimethylhexan-2-yl)-3-(propan-2-ylamino)phenyl]ethanone is CCC(C)(C)CC(C)c1ccc(C(C)=O)cc1NC(C)C.
What is the InChIKey of 1-[4-(4,4-dimethylhexan-2-yl)-3-(propan-2-ylamino)phenyl]ethanone?
The InChIKey is SZYMYNGTOSRZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO/c1-8-19(6,7)12-14(4)17-10-9-16(15(5)21)11-18(17)20-13(2)3/h9-11,13-14,20H,8,12H2,1-7H3.
What are the key properties of 1-[4-(4,4-dimethylhexan-2-yl)-3-(propan-2-ylamino)phenyl]ethanone?
1-[4-(4,4-dimethylhexan-2-yl)-3-(propan-2-ylamino)phenyl]ethanone has a molecular weight of 289.46 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,4-dimethylhexan-2-yl)-3-(propan-2-ylamino)phenyl]ethanone is sourced from PubChem (CID 176939631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).