1-(4-chlorophenyl)-2-(3-methylbutylamino)propan-1-one

C14H20ClNO — CID 82100428

IUPAC1-(4-chlorophenyl)-2-(3-methylbutylamino)propan-1-one
SMILESCC(C)CCNC(C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H20ClNO/c1-10(2)8-9-16-11(3)14(17)12-4-6-13(15)7-5-12/h4-7,10-11,16H,8-9H2,1-3H3
InChIKeySENQWAMRNCNEQQ-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.55
Rot. Bonds6

About 1-(4-chlorophenyl)-2-(3-methylbutylamino)propan-1-one

1-(4-chlorophenyl)-2-(3-methylbutylamino)propan-1-one (PubChem CID 82100428) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(3-methylbutylamino)propan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(3-methylbutylamino)propan-1-one
PubChem CID82100428
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name1-(4-chlorophenyl)-2-(3-methylbutylamino)propan-1-one
SMILESCC(C)CCNC(C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H20ClNO/c1-10(2)8-9-16-11(3)14(17)12-4-6-13(15)7-5-12/h4-7,10-11,16H,8-9H2,1-3H3
InChIKeySENQWAMRNCNEQQ-UHFFFAOYSA-N
XLogP3.55
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-tert-butylphenyl)-2-(3-methylbutylamino)propan-1-one
CID 82100653
1-(4-chlorophenyl)-2-(ethylamino)propan-1-one;hydrochloride
CID 131851401
1-(2,4-dichlorophenyl)-2-(3-methylbutylamino)propan-1-one
CID 82100517
1-(4-chlorophenyl)-2-(3-ethoxypropylamino)propan-1-one
CID 82100415
2-(3-chlorobutylamino)-1-phenylpropan-1-one
CID 141202272
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylbutylamino)propan-1-one
CID 82100615
4-amino-1-(4-chlorophenyl)-2-methylbutan-1-one
CID 116594848
1-(4-chlorophenyl)-2-hydroxypentan-1-one
CID 103453897
1-(3,4-dichlorophenyl)-2-(propylamino)propan-1-one
CID 82100707
2-(3-methylbutylamino)-1-(2-methyl-2,3-dihydro-1H-indol-5-yl)propan-1-one
CID 82258040
1-(4-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one
CID 169437498
1-(4-tert-butylphenyl)-2-(propylamino)propan-1-one
CID 82100622

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(3-methylbutylamino)propan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-2-(3-methylbutylamino)propan-1-one (CID 82100428) is 1-(4-chlorophenyl)-2-(3-methylbutylamino)propan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(3-methylbutylamino)propan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-2-(3-methylbutylamino)propan-1-one is CC(C)CCNC(C)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(3-methylbutylamino)propan-1-one?
The InChIKey is SENQWAMRNCNEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-10(2)8-9-16-11(3)14(17)12-4-6-13(15)7-5-12/h4-7,10-11,16H,8-9H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-2-(3-methylbutylamino)propan-1-one?
1-(4-chlorophenyl)-2-(3-methylbutylamino)propan-1-one has a molecular weight of 253.77 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(3-methylbutylamino)propan-1-one is sourced from PubChem (CID 82100428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).