1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanone;hydrochloride

C12H17Cl3N2O — CID 3015898

IUPAC1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanone;hydrochloride
SMILESCC(C)(C)NCC(=O)c1cc(Cl)c(N)c(Cl)c1.Cl
InChIInChI=1S/C12H16Cl2N2O.ClH/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7;/h4-5,16H,6,15H2,1-3H3;1H
InChIKeyVCMBTLCRANMPCO-UHFFFAOYSA-N
MW311.64 g/mol
LogP3.57
Rot. Bonds3

About 1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanone;hydrochloride

1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanone;hydrochloride (PubChem CID 3015898) has the molecular formula C12H17Cl3N2O and a molecular weight of 311.64 g/mol. Its IUPAC name is 1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanone;hydrochloride
PubChem CID3015898
Molecular FormulaC12H17Cl3N2O
Molecular Weight311.64 g/mol
Exact Mass310.04
IUPAC Name1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanone;hydrochloride
SMILESCC(C)(C)NCC(=O)c1cc(Cl)c(N)c(Cl)c1.Cl
InChIInChI=1S/C12H16Cl2N2O.ClH/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7;/h4-5,16H,6,15H2,1-3H3;1H
InChIKeyVCMBTLCRANMPCO-UHFFFAOYSA-N
XLogP3.57
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.64
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Declopramide
CID 70177
4-amino-3,5-dichloro-N-cyclopropylbenzamide
CID 43397
(4-Amino-3-chlorophenyl)(2-isobutylpyrrolidin-2-yl)methanone
CID 49865876
(4-Amino-3-chlorophenyl)(3-(3,3-dimethylbutyl)pyrrolidin-3-yl)methanone
CID 49866039
2-(Tert-butylamino)-1-(3,5-dichlorophenyl)propan-1-one
CID 44542511
(4-Amino-3-chlorophenyl)(2-propylpyrrolidin-2-yl)methanone
CID 49865875
4-amino-3,5-dichloro-N-methylbenzamide
CID 45043
4'-Amino-3',5'-dichloroacetophenone
CID 604812
(4-amino-3,5-dichlorophenyl)((2R,6S)-2,6-dimethylpiperidin-1-yl)methanone
CID 44420251
Benzamide, 4-amino-3,5-dichloro-N-isopropyl-
CID 45042
Crl 41219
CID 3024733
Acetamide, N-(2,6-dichloro-4-(2-((1-methylethyl)amino)-1-oxopropyl)phenyl)-, monohydrochloride
CID 3024735

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanone;hydrochloride?
The IUPAC name of 1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanone;hydrochloride (CID 3015898) is 1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanone;hydrochloride.
What is the SMILES notation for 1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanone;hydrochloride?
The canonical SMILES for 1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanone;hydrochloride is CC(C)(C)NCC(=O)c1cc(Cl)c(N)c(Cl)c1.Cl.
What is the InChIKey of 1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanone;hydrochloride?
The InChIKey is VCMBTLCRANMPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2O.ClH/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7;/h4-5,16H,6,15H2,1-3H3;1H.
What are the key properties of 1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanone;hydrochloride?
1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanone;hydrochloride has a molecular weight of 311.64 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanone;hydrochloride is sourced from PubChem (CID 3015898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).