4-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichloroanilino]butanoic acid

C16H24Cl2N2O3 — CID 52933040

IUPAC4-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichloroanilino]butanoic acid
SMILESCC(C)(C)NCC(O)c1cc(Cl)c(NCCCC(=O)O)c(Cl)c1
InChIInChI=1S/C16H24Cl2N2O3/c1-16(2,3)20-9-13(21)10-7-11(17)15(12(18)8-10)19-6-4-5-14(22)23/h7-8,13,19-21H,4-6,9H2,1-3H3,(H,22,23)
InChIKeyBCWPERMFDTUJBS-UHFFFAOYSA-N
MW363.29 g/mol
LogP3.69
Rot. Bonds8

About 4-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichloroanilino]butanoic acid

4-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichloroanilino]butanoic acid (PubChem CID 52933040) has the molecular formula C16H24Cl2N2O3 and a molecular weight of 363.29 g/mol. Its IUPAC name is 4-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichloroanilino]butanoic acid.

Molecular Properties

Compound Name4-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichloroanilino]butanoic acid
PubChem CID52933040
Molecular FormulaC16H24Cl2N2O3
Molecular Weight363.29 g/mol
Exact Mass362.12
IUPAC Name4-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichloroanilino]butanoic acid
SMILESCC(C)(C)NCC(O)c1cc(Cl)c(NCCCC(=O)O)c(Cl)c1
InChIInChI=1S/C16H24Cl2N2O3/c1-16(2,3)20-9-13(21)10-7-11(17)15(12(18)8-10)19-6-4-5-14(22)23/h7-8,13,19-21H,4-6,9H2,1-3H3,(H,22,23)
InChIKeyBCWPERMFDTUJBS-UHFFFAOYSA-N
XLogP3.69
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichlorophenyl]-3-phenylurea
CID 12861527
ethyl N-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichlorophenyl]carbamate;hydrochloride
CID 12861514
(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)ethanol
CID 39247269
5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2,3-dihydroxybutanedioic acid
CID 175330304
3-[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(2-carboxy-2-methylpropyl)phenyl]-2,2-dimethylpropanoic acid
CID 54199032
4-[[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]butanoic acid
CID 82312764
1-(4-amino-3-chloro-5-nitrophenyl)-2-(tert-butylamino)ethanol;hydrochloride
CID 3027608
1-[3,5-bis(sulfanyl)phenyl]-2-(tert-butylamino)ethanol
CID 165378100
6-[2-(tert-butylamino)-1-hydroxyethyl]-8-chloro-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 70510329
methyl N-[2,6-dibromo-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]carbamate
CID 12861510
(1S)-2-(tert-butylamino)-1-(4-tert-butylphenyl)ethanol
CID 39352535
4-(2,5-dichloro-4-methylanilino)butanoic acid
CID 104726866

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichloroanilino]butanoic acid?
The IUPAC name of 4-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichloroanilino]butanoic acid (CID 52933040) is 4-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichloroanilino]butanoic acid.
What is the SMILES notation for 4-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichloroanilino]butanoic acid?
The canonical SMILES for 4-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichloroanilino]butanoic acid is CC(C)(C)NCC(O)c1cc(Cl)c(NCCCC(=O)O)c(Cl)c1.
What is the InChIKey of 4-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichloroanilino]butanoic acid?
The InChIKey is BCWPERMFDTUJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24Cl2N2O3/c1-16(2,3)20-9-13(21)10-7-11(17)15(12(18)8-10)19-6-4-5-14(22)23/h7-8,13,19-21H,4-6,9H2,1-3H3,(H,22,23).
What are the key properties of 4-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichloroanilino]butanoic acid?
4-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichloroanilino]butanoic acid has a molecular weight of 363.29 g/mol, XLogP of 3.69, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichloroanilino]butanoic acid is sourced from PubChem (CID 52933040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).