1-[4-(propan-2-ylamino)phenyl]butan-1-one

C13H19NO — CID 18723683

IUPAC1-[4-(propan-2-ylamino)phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(NC(C)C)cc1
InChIInChI=1S/C13H19NO/c1-4-5-13(15)11-6-8-12(9-7-11)14-10(2)3/h6-10,14H,4-5H2,1-3H3
InChIKeyNFQMTIAYUQAHDC-UHFFFAOYSA-N
MW205.30 g/mol
LogP3.49
Rot. Bonds5

About 1-[4-(propan-2-ylamino)phenyl]butan-1-one

1-[4-(propan-2-ylamino)phenyl]butan-1-one (PubChem CID 18723683) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 1-[4-(propan-2-ylamino)phenyl]butan-1-one.

Molecular Properties

Compound Name1-[4-(propan-2-ylamino)phenyl]butan-1-one
PubChem CID18723683
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name1-[4-(propan-2-ylamino)phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(NC(C)C)cc1
InChIInChI=1S/C13H19NO/c1-4-5-13(15)11-6-8-12(9-7-11)14-10(2)3/h6-10,14H,4-5H2,1-3H3
InChIKeyNFQMTIAYUQAHDC-UHFFFAOYSA-N
XLogP3.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[1-(1H-pyrazol-4-yl)ethylamino]phenyl]butan-1-one
CID 69238369
N-[4-(propan-2-ylamino)phenyl]propanamide
CID 43720685
1-[4-(hexan-2-ylamino)phenyl]propan-1-one
CID 114066677
1-phenylbutan-1-one
CID 10315
N-(4-butanoylphenyl)-4-fluorobenzenesulfonamide
CID 5016299
N-(4-butanoylphenyl)-4-chlorobenzenesulfonamide
CID 3727676
tert-butyl N-(4-butanoylphenyl)carbamate
CID 69331401
N-(4-nonanoylphenyl)acetamide
CID 65449309
1-phenylbutan-1-one;hydrobromide
CID 139638507
4-butanoyl-N-phenylbenzenesulfonamide
CID 82164605
2-(4-octanoylanilino)decanoate
CID 140615243
4-butanoyl-N-(2-hydroxypropyl)benzenesulfonamide
CID 82164615

Frequently Asked Questions

What is the IUPAC name of 1-[4-(propan-2-ylamino)phenyl]butan-1-one?
The IUPAC name of 1-[4-(propan-2-ylamino)phenyl]butan-1-one (CID 18723683) is 1-[4-(propan-2-ylamino)phenyl]butan-1-one.
What is the SMILES notation for 1-[4-(propan-2-ylamino)phenyl]butan-1-one?
The canonical SMILES for 1-[4-(propan-2-ylamino)phenyl]butan-1-one is CCCC(=O)c1ccc(NC(C)C)cc1.
What is the InChIKey of 1-[4-(propan-2-ylamino)phenyl]butan-1-one?
The InChIKey is NFQMTIAYUQAHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-4-5-13(15)11-6-8-12(9-7-11)14-10(2)3/h6-10,14H,4-5H2,1-3H3.
What are the key properties of 1-[4-(propan-2-ylamino)phenyl]butan-1-one?
1-[4-(propan-2-ylamino)phenyl]butan-1-one has a molecular weight of 205.30 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(propan-2-ylamino)phenyl]butan-1-one is sourced from PubChem (CID 18723683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).