1-[4-(3-methylbutylamino)phenyl]propan-1-one

C14H21NO — CID 95443510

IUPAC1-[4-(3-methylbutylamino)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(NCCC(C)C)cc1
InChIInChI=1S/C14H21NO/c1-4-14(16)12-5-7-13(8-6-12)15-10-9-11(2)3/h5-8,11,15H,4,9-10H2,1-3H3
InChIKeyQBTWQDVVOWBWSU-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.74
Rot. Bonds6

About 1-[4-(3-methylbutylamino)phenyl]propan-1-one

1-[4-(3-methylbutylamino)phenyl]propan-1-one (PubChem CID 95443510) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 1-[4-(3-methylbutylamino)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-(3-methylbutylamino)phenyl]propan-1-one
PubChem CID95443510
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name1-[4-(3-methylbutylamino)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(NCCC(C)C)cc1
InChIInChI=1S/C14H21NO/c1-4-14(16)12-5-7-13(8-6-12)15-10-9-11(2)3/h5-8,11,15H,4,9-10H2,1-3H3
InChIKeyQBTWQDVVOWBWSU-UHFFFAOYSA-N
XLogP3.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylbutylamino)phenyl]propan-1-one?
The IUPAC name of 1-[4-(3-methylbutylamino)phenyl]propan-1-one (CID 95443510) is 1-[4-(3-methylbutylamino)phenyl]propan-1-one.
What is the SMILES notation for 1-[4-(3-methylbutylamino)phenyl]propan-1-one?
The canonical SMILES for 1-[4-(3-methylbutylamino)phenyl]propan-1-one is CCC(=O)c1ccc(NCCC(C)C)cc1.
What is the InChIKey of 1-[4-(3-methylbutylamino)phenyl]propan-1-one?
The InChIKey is QBTWQDVVOWBWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-4-14(16)12-5-7-13(8-6-12)15-10-9-11(2)3/h5-8,11,15H,4,9-10H2,1-3H3.
What are the key properties of 1-[4-(3-methylbutylamino)phenyl]propan-1-one?
1-[4-(3-methylbutylamino)phenyl]propan-1-one has a molecular weight of 219.33 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylbutylamino)phenyl]propan-1-one is sourced from PubChem (CID 95443510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).