2-(5-chloro-4-methoxy-2-methylanilino)-2-methylpropan-1-ol

C12H18ClNO2 — CID 115133125

IUPAC2-(5-chloro-4-methoxy-2-methylanilino)-2-methylpropan-1-ol
SMILESCOc1cc(C)c(NC(C)(C)CO)cc1Cl
InChIInChI=1S/C12H18ClNO2/c1-8-5-11(16-4)9(13)6-10(8)14-12(2,3)7-15/h5-6,14-15H,7H2,1-4H3
InChIKeyGTRWSMFOUVIKLG-UHFFFAOYSA-N
MW243.73 g/mol
LogP2.84
Rot. Bonds4

About 2-(5-chloro-4-methoxy-2-methylanilino)-2-methylpropan-1-ol

2-(5-chloro-4-methoxy-2-methylanilino)-2-methylpropan-1-ol (PubChem CID 115133125) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is 2-(5-chloro-4-methoxy-2-methylanilino)-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-(5-chloro-4-methoxy-2-methylanilino)-2-methylpropan-1-ol
PubChem CID115133125
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Name2-(5-chloro-4-methoxy-2-methylanilino)-2-methylpropan-1-ol
SMILESCOc1cc(C)c(NC(C)(C)CO)cc1Cl
InChIInChI=1S/C12H18ClNO2/c1-8-5-11(16-4)9(13)6-10(8)14-12(2,3)7-15/h5-6,14-15H,7H2,1-4H3
InChIKeyGTRWSMFOUVIKLG-UHFFFAOYSA-N
XLogP2.84
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 52.84
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

2-(4-methoxy-2,3,6-trimethylanilino)-2-methylpropan-1-ol
CID 115133196
3-(5-chloro-2-methoxy-4-methylanilino)-2,2-dimethylpropan-1-ol
CID 115135121
(5-chloro-4-methoxy-2-methylanilino)methanethiol
CID 115227610
3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropan-1-ol
CID 81413769
tert-butyl N-(5-chloro-4-methoxy-2-methylphenyl)carbamate
CID 69097022
3-N-(4,5-dimethoxy-2-methylphenyl)-3-methylbutane-1,3-diamine
CID 115134461
N'-(5-chloro-4-methoxy-2-methylphenyl)-N-methylpropane-1,3-diamine
CID 115197672
N'-(5-chloro-4-methoxy-2-methylphenyl)-N-ethylethane-1,2-diamine
CID 115205581
N'-(5-chloro-2-methoxy-4-methylphenyl)methanediamine
CID 115225402
N-(4-chloro-2,5-dimethoxyphenyl)-N'-(1-hydroxy-2-methylpropan-2-yl)oxamide
CID 108532290
2-(5-chloro-4-methoxy-2-methylanilino)-2-oxoacetic acid
CID 82497514
1-(5-chloro-4-methoxy-2-methylphenyl)-3-methylurea
CID 115168887

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-4-methoxy-2-methylanilino)-2-methylpropan-1-ol?
The IUPAC name of 2-(5-chloro-4-methoxy-2-methylanilino)-2-methylpropan-1-ol (CID 115133125) is 2-(5-chloro-4-methoxy-2-methylanilino)-2-methylpropan-1-ol.
What is the SMILES notation for 2-(5-chloro-4-methoxy-2-methylanilino)-2-methylpropan-1-ol?
The canonical SMILES for 2-(5-chloro-4-methoxy-2-methylanilino)-2-methylpropan-1-ol is COc1cc(C)c(NC(C)(C)CO)cc1Cl.
What is the InChIKey of 2-(5-chloro-4-methoxy-2-methylanilino)-2-methylpropan-1-ol?
The InChIKey is GTRWSMFOUVIKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2/c1-8-5-11(16-4)9(13)6-10(8)14-12(2,3)7-15/h5-6,14-15H,7H2,1-4H3.
What are the key properties of 2-(5-chloro-4-methoxy-2-methylanilino)-2-methylpropan-1-ol?
2-(5-chloro-4-methoxy-2-methylanilino)-2-methylpropan-1-ol has a molecular weight of 243.73 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-4-methoxy-2-methylanilino)-2-methylpropan-1-ol is sourced from PubChem (CID 115133125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).