1-(4-tert-butylphenyl)-3-(4-chloroanilino)propan-1-one

C19H22ClNO — CID 5299877

IUPAC1-(4-tert-butylphenyl)-3-(4-chloroanilino)propan-1-one
SMILESCC(C)(C)c1ccc(C(=O)CCNc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H22ClNO/c1-19(2,3)15-6-4-14(5-7-15)18(22)12-13-21-17-10-8-16(20)9-11-17/h4-11,21H,12-13H2,1-3H3
InChIKeyHFQXYIGSOBXEDX-UHFFFAOYSA-N
MW315.84 g/mol
LogP5.32
Rot. Bonds5

About 1-(4-tert-butylphenyl)-3-(4-chloroanilino)propan-1-one

1-(4-tert-butylphenyl)-3-(4-chloroanilino)propan-1-one (PubChem CID 5299877) has the molecular formula C19H22ClNO and a molecular weight of 315.84 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(4-chloroanilino)propan-1-one.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-(4-chloroanilino)propan-1-one
PubChem CID5299877
Molecular FormulaC19H22ClNO
Molecular Weight315.84 g/mol
Exact Mass315.14
IUPAC Name1-(4-tert-butylphenyl)-3-(4-chloroanilino)propan-1-one
SMILESCC(C)(C)c1ccc(C(=O)CCNc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H22ClNO/c1-19(2,3)15-6-4-14(5-7-15)18(22)12-13-21-17-10-8-16(20)9-11-17/h4-11,21H,12-13H2,1-3H3
InChIKeyHFQXYIGSOBXEDX-UHFFFAOYSA-N
XLogP5.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.84
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(4-tert-butylphenyl)-3-(4-chloroanilino)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-tert-butylanilino)-N-[(4-chlorophenyl)methyl]propanamide
CID 109021704
1-(4-chlorophenyl)-3-(3-methylanilino)propan-1-one
CID 94283002
1-(4-tert-butylphenyl)-3-(3-fluoroanilino)propan-1-one
CID 17138754
3-(1,3-benzodioxol-5-ylamino)-1-(4-chlorophenyl)propan-1-one
CID 4251208
3-(4-chloroanilino)-N-methylpropanamide
CID 10899951
1-(4-chlorophenyl)-3-[4-(2-methylpiperidine-1-carbonyl)anilino]propan-1-one
CID 17138717
1-(4-fluorophenyl)-3-(4-propan-2-ylanilino)propan-1-one
CID 4249451
[2-(4-chlorophenyl)-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 7827856
3-(4-tert-butylanilino)-N,N-dimethylpropanamide
CID 54879290
3-(4-chloroanilino)-N,N-dimethylpropanamide
CID 60960793
4-[8-(4-chloroanilino)octylamino]benzoic acid
CID 57083445
3-(4-chloroanilino)-1-(2,6-difluorophenyl)propan-1-one;hydrochloride
CID 139676110

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-(4-chloroanilino)propan-1-one?
The IUPAC name of 1-(4-tert-butylphenyl)-3-(4-chloroanilino)propan-1-one (CID 5299877) is 1-(4-tert-butylphenyl)-3-(4-chloroanilino)propan-1-one.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(4-chloroanilino)propan-1-one?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-(4-chloroanilino)propan-1-one is CC(C)(C)c1ccc(C(=O)CCNc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-(4-chloroanilino)propan-1-one?
The InChIKey is HFQXYIGSOBXEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO/c1-19(2,3)15-6-4-14(5-7-15)18(22)12-13-21-17-10-8-16(20)9-11-17/h4-11,21H,12-13H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-3-(4-chloroanilino)propan-1-one?
1-(4-tert-butylphenyl)-3-(4-chloroanilino)propan-1-one has a molecular weight of 315.84 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-(4-chloroanilino)propan-1-one is sourced from PubChem (CID 5299877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).