3-(3-chloro-4-methoxyanilino)-2,2-dimethylpropan-1-ol

C12H18ClNO2 — CID 80504258

IUPAC3-(3-chloro-4-methoxyanilino)-2,2-dimethylpropan-1-ol
SMILESCOc1ccc(NCC(C)(C)CO)cc1Cl
InChIInChI=1S/C12H18ClNO2/c1-12(2,8-15)7-14-9-4-5-11(16-3)10(13)6-9/h4-6,14-15H,7-8H2,1-3H3
InChIKeyQOPYNJPHXMRHQC-UHFFFAOYSA-N
MW243.73 g/mol
LogP2.78
Rot. Bonds5

About 3-(3-chloro-4-methoxyanilino)-2,2-dimethylpropan-1-ol

3-(3-chloro-4-methoxyanilino)-2,2-dimethylpropan-1-ol (PubChem CID 80504258) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyanilino)-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyanilino)-2,2-dimethylpropan-1-ol
PubChem CID80504258
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Name3-(3-chloro-4-methoxyanilino)-2,2-dimethylpropan-1-ol
SMILESCOc1ccc(NCC(C)(C)CO)cc1Cl
InChIInChI=1S/C12H18ClNO2/c1-12(2,8-15)7-14-9-4-5-11(16-3)10(13)6-9/h4-6,14-15H,7-8H2,1-3H3
InChIKeyQOPYNJPHXMRHQC-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

3-(3-methoxy-4-methylanilino)-2,2-dimethylpropan-1-ol
CID 58748362
3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropan-1-ol
CID 81413769
3-chloro-N-(2-chloroprop-2-enyl)-4-methoxyaniline
CID 60680786
3-chloro-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-methoxyaniline
CID 54855580
3-chloro-4-methoxy-N-(2,3,3-trimethylbutyl)aniline
CID 114270442
2-(3-chloro-4-methoxyphenyl)-2-methylpropan-1-ol
CID 82126929
N'-(3-chloro-4-methoxyphenyl)-N-phenylethane-1,2-diamine
CID 54806573
3-chloro-4-methoxy-N-(3-methylbut-3-enyl)aniline
CID 114471881
3-(5-chloro-2-methoxy-4-methylanilino)-2,2-dimethylpropan-1-ol
CID 115135121
N'-(3-chloro-4-methoxyphenyl)-N-ethylethane-1,2-diamine
CID 54808092
3-(3-chloro-4-methoxy-N-methylanilino)-2,2-dimethylpropan-1-ol
CID 115135194
2-(3-chloro-4-methoxyanilino)-1-(3-chloro-4-methoxyphenyl)ethanone
CID 110823882

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyanilino)-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-(3-chloro-4-methoxyanilino)-2,2-dimethylpropan-1-ol (CID 80504258) is 3-(3-chloro-4-methoxyanilino)-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-(3-chloro-4-methoxyanilino)-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-(3-chloro-4-methoxyanilino)-2,2-dimethylpropan-1-ol is COc1ccc(NCC(C)(C)CO)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyanilino)-2,2-dimethylpropan-1-ol?
The InChIKey is QOPYNJPHXMRHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2/c1-12(2,8-15)7-14-9-4-5-11(16-3)10(13)6-9/h4-6,14-15H,7-8H2,1-3H3.
What are the key properties of 3-(3-chloro-4-methoxyanilino)-2,2-dimethylpropan-1-ol?
3-(3-chloro-4-methoxyanilino)-2,2-dimethylpropan-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 3-(3-chloro-4-methoxyanilino)-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 80504258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).