2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one;hydrochloride

C13H18Cl3NO — CID 71314367

IUPAC2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one;hydrochloride
SMILESCC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C13H17Cl2NO.ClH/c1-8(16-13(2,3)4)12(17)9-5-6-10(14)11(15)7-9;/h5-8,16H,1-4H3;1H
InChIKeyYFAPNLTUNVYSBO-UHFFFAOYSA-N
MW310.65 g/mol
LogP4.37
Rot. Bonds3

About 2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one;hydrochloride

2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one;hydrochloride (PubChem CID 71314367) has the molecular formula C13H18Cl3NO and a molecular weight of 310.65 g/mol. Its IUPAC name is 2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one;hydrochloride
PubChem CID71314367
Molecular FormulaC13H18Cl3NO
Molecular Weight310.65 g/mol
Exact Mass309.05
IUPAC Name2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one;hydrochloride
SMILESCC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C13H17Cl2NO.ClH/c1-8(16-13(2,3)4)12(17)9-5-6-10(14)11(15)7-9;/h5-8,16H,1-4H3;1H
InChIKeyYFAPNLTUNVYSBO-UHFFFAOYSA-N
XLogP4.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.65
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dichlorophenyl)-2-[(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)amino]propan-1-one;hydrochloride
CID 71314368
1-(3,4-dichlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one;hydrochloride
CID 169435148
2-(tert-butylamino)-1-(3-chloro-4-methylphenyl)propan-1-one
CID 44542510
2-(tert-butylamino)-1-(3,4-dihydroxyphenyl)propan-1-one
CID 13080781
(2R)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;hydrobromide
CID 73416166
(2S)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;hydrobromide
CID 73416165
1-(3,4-dichlorophenyl)-2-(propylamino)propan-1-one
CID 82100707
tert-butyl 3-(3,4-dichlorophenyl)-2-methyl-3-oxopropanoate
CID 81491684
1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)propan-1-one;hydrochloride
CID 132988641
1-(4-bromophenyl)-2-(tert-butylamino)propan-1-one
CID 44542509
methyl 2-amino-3-(3,4-dichlorophenyl)-3-oxopropanoate;hydrochloride
CID 68768647
bis((E)-but-2-enedioic acid);2-(tert-butylamino)-1-(4-chlorophenyl)propan-1-one
CID 131698964

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one;hydrochloride?
The IUPAC name of 2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one;hydrochloride (CID 71314367) is 2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one;hydrochloride.
What is the SMILES notation for 2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one;hydrochloride?
The canonical SMILES for 2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one;hydrochloride is CC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of 2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one;hydrochloride?
The InChIKey is YFAPNLTUNVYSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO.ClH/c1-8(16-13(2,3)4)12(17)9-5-6-10(14)11(15)7-9;/h5-8,16H,1-4H3;1H.
What are the key properties of 2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one;hydrochloride?
2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one;hydrochloride has a molecular weight of 310.65 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one;hydrochloride is sourced from PubChem (CID 71314367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).