1-(3-chloro-2-methylanilino)-2-methylbutan-2-ol

C12H18ClNO — CID 114492530

IUPAC1-(3-chloro-2-methylanilino)-2-methylbutan-2-ol
SMILESCCC(C)(O)CNc1cccc(Cl)c1C
InChIInChI=1S/C12H18ClNO/c1-4-12(3,15)8-14-11-7-5-6-10(13)9(11)2/h5-7,14-15H,4,8H2,1-3H3
InChIKeySXCWTJMMODPEOK-UHFFFAOYSA-N
MW227.74 g/mol
LogP3.22
Rot. Bonds4

About 1-(3-chloro-2-methylanilino)-2-methylbutan-2-ol

1-(3-chloro-2-methylanilino)-2-methylbutan-2-ol (PubChem CID 114492530) has the molecular formula C12H18ClNO and a molecular weight of 227.74 g/mol. Its IUPAC name is 1-(3-chloro-2-methylanilino)-2-methylbutan-2-ol.

Molecular Properties

Compound Name1-(3-chloro-2-methylanilino)-2-methylbutan-2-ol
PubChem CID114492530
Molecular FormulaC12H18ClNO
Molecular Weight227.74 g/mol
Exact Mass227.11
IUPAC Name1-(3-chloro-2-methylanilino)-2-methylbutan-2-ol
SMILESCCC(C)(O)CNc1cccc(Cl)c1C
InChIInChI=1S/C12H18ClNO/c1-4-12(3,15)8-14-11-7-5-6-10(13)9(11)2/h5-7,14-15H,4,8H2,1-3H3
InChIKeySXCWTJMMODPEOK-UHFFFAOYSA-N
XLogP3.22
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylanilino)-2-methylbutan-2-ol?
The IUPAC name of 1-(3-chloro-2-methylanilino)-2-methylbutan-2-ol (CID 114492530) is 1-(3-chloro-2-methylanilino)-2-methylbutan-2-ol.
What is the SMILES notation for 1-(3-chloro-2-methylanilino)-2-methylbutan-2-ol?
The canonical SMILES for 1-(3-chloro-2-methylanilino)-2-methylbutan-2-ol is CCC(C)(O)CNc1cccc(Cl)c1C.
What is the InChIKey of 1-(3-chloro-2-methylanilino)-2-methylbutan-2-ol?
The InChIKey is SXCWTJMMODPEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-4-12(3,15)8-14-11-7-5-6-10(13)9(11)2/h5-7,14-15H,4,8H2,1-3H3.
What are the key properties of 1-(3-chloro-2-methylanilino)-2-methylbutan-2-ol?
1-(3-chloro-2-methylanilino)-2-methylbutan-2-ol has a molecular weight of 227.74 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylanilino)-2-methylbutan-2-ol is sourced from PubChem (CID 114492530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).