2-(2-chloro-4-methoxyanilino)-3-methylbutan-1-ol

C12H18ClNO2 — CID 115137311

IUPAC2-(2-chloro-4-methoxyanilino)-3-methylbutan-1-ol
SMILESCOc1ccc(NC(CO)C(C)C)c(Cl)c1
InChIInChI=1S/C12H18ClNO2/c1-8(2)12(7-15)14-11-5-4-9(16-3)6-10(11)13/h4-6,8,12,14-15H,7H2,1-3H3
InChIKeyDRFJMYMVIYCBQO-UHFFFAOYSA-N
MW243.73 g/mol
LogP2.78
Rot. Bonds5

About 2-(2-chloro-4-methoxyanilino)-3-methylbutan-1-ol

2-(2-chloro-4-methoxyanilino)-3-methylbutan-1-ol (PubChem CID 115137311) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is 2-(2-chloro-4-methoxyanilino)-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-(2-chloro-4-methoxyanilino)-3-methylbutan-1-ol
PubChem CID115137311
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Name2-(2-chloro-4-methoxyanilino)-3-methylbutan-1-ol
SMILESCOc1ccc(NC(CO)C(C)C)c(Cl)c1
InChIInChI=1S/C12H18ClNO2/c1-8(2)12(7-15)14-11-5-4-9(16-3)6-10(11)13/h4-6,8,12,14-15H,7H2,1-3H3
InChIKeyDRFJMYMVIYCBQO-UHFFFAOYSA-N
XLogP2.78
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(4-amino-2-chloroanilino)-3-methylbutan-1-ol
CID 79248045
3-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
CID 79245289
3-(2-amino-5-methoxyanilino)-4-methylpentan-1-ol
CID 114176709
1-(2-chloro-4-methoxyphenyl)propane-1,2,3-triol
CID 170817734
2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-4-methoxyphenol
CID 79254235
(2-chloro-4-methoxyphenyl)hydrazine;hydrochloride
CID 132585199
2-(4-amino-2,6-dichloroanilino)-3-methylbutan-1-ol
CID 106890570
methyl 4-(2-chloro-4-methoxyanilino)butanoate
CID 115233297
2-chloro-4-methoxy-N-(4-methoxyphenyl)aniline
CID 139794718
2-chloro-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-4-iodoaniline
CID 43788791
2-[1-(2-chloro-4-iodoanilino)ethyl]-5-methoxyphenol
CID 43733549
(2-chloro-4-methoxyphenyl)carbamothioic S-acid
CID 115169707

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methoxyanilino)-3-methylbutan-1-ol?
The IUPAC name of 2-(2-chloro-4-methoxyanilino)-3-methylbutan-1-ol (CID 115137311) is 2-(2-chloro-4-methoxyanilino)-3-methylbutan-1-ol.
What is the SMILES notation for 2-(2-chloro-4-methoxyanilino)-3-methylbutan-1-ol?
The canonical SMILES for 2-(2-chloro-4-methoxyanilino)-3-methylbutan-1-ol is COc1ccc(NC(CO)C(C)C)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-methoxyanilino)-3-methylbutan-1-ol?
The InChIKey is DRFJMYMVIYCBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2/c1-8(2)12(7-15)14-11-5-4-9(16-3)6-10(11)13/h4-6,8,12,14-15H,7H2,1-3H3.
What are the key properties of 2-(2-chloro-4-methoxyanilino)-3-methylbutan-1-ol?
2-(2-chloro-4-methoxyanilino)-3-methylbutan-1-ol has a molecular weight of 243.73 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methoxyanilino)-3-methylbutan-1-ol is sourced from PubChem (CID 115137311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).