bis(2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one);dihydrochloride

C26H38Cl4N2O2 — CID 69303018

IUPACbis(2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one);dihydrochloride
SMILESCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.Cl.Cl
InChIInChI=1S/2C13H18ClNO.2ClH/c2*1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10;;/h2*5-9,15H,1-4H3;2*1H
InChIKeyXZQRVEUUOMAMSN-UHFFFAOYSA-N
MW552.41 g/mol
LogP7.44
Rot. Bonds6

About bis(2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one);dihydrochloride

bis(2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one);dihydrochloride (PubChem CID 69303018) has the molecular formula C26H38Cl4N2O2 and a molecular weight of 552.41 g/mol. Its IUPAC name is bis(2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one);dihydrochloride.

Molecular Properties

Compound Namebis(2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one);dihydrochloride
PubChem CID69303018
Molecular FormulaC26H38Cl4N2O2
Molecular Weight552.41 g/mol
Exact Mass550.17
IUPAC Namebis(2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one);dihydrochloride
SMILESCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.Cl.Cl
InChIInChI=1S/2C13H18ClNO.2ClH/c2*1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10;;/h2*5-9,15H,1-4H3;2*1H
InChIKeyXZQRVEUUOMAMSN-UHFFFAOYSA-N
XLogP7.44
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.41
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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-chlorophenyl)-2-(2-methylbutan-2-ylamino)propan-1-one;hydrochloride
CID 3031068
(2R)-2-(tert-butylamino)-1-(3-chlorophenyl)-2-deuteriopropan-1-one
CID 72950433
1-(3-chlorophenyl)-3,3,3-trideuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one
CID 45280686
2-(tert-butylamino)-1-(3-chlorophenyl)-4-methylpentan-1-one
CID 44542657
2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one;hydrochloride
CID 71314367
2-(tert-butylamino)-1-(3-chlorophenyl)pentan-1-one
CID 3029724
2-(tert-butylamino)-1-(3-chloro-4-methylphenyl)propan-1-one
CID 44542510
bis(2-bromo-1-(3-chlorophenyl)propan-1-one);bis(2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one);tert-butyl-[1-(3-chlorophenyl)-1-oxopropan-2-yl]azanium;1-(3-chlorophenyl)propan-1-one;bis(dichloromethane);molecular bromine;bromide
CID 158016028
2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
CID 11269629
2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine
CID 70283144

Frequently Asked Questions

What is the IUPAC name of bis(2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one);dihydrochloride?
The IUPAC name of bis(2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one);dihydrochloride (CID 69303018) is bis(2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one);dihydrochloride.
What is the SMILES notation for bis(2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one);dihydrochloride?
The canonical SMILES for bis(2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one);dihydrochloride is CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.Cl.Cl.
What is the InChIKey of bis(2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one);dihydrochloride?
The InChIKey is XZQRVEUUOMAMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H18ClNO.2ClH/c2*1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10;;/h2*5-9,15H,1-4H3;2*1H.
What are the key properties of bis(2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one);dihydrochloride?
bis(2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one);dihydrochloride has a molecular weight of 552.41 g/mol, XLogP of 7.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one);dihydrochloride is sourced from PubChem (CID 69303018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).