3-(3-chloro-4-methoxy-N-methylanilino)-2,2-dimethylpropan-1-ol

C13H20ClNO2 — CID 115135194

IUPAC3-(3-chloro-4-methoxy-N-methylanilino)-2,2-dimethylpropan-1-ol
SMILESCOc1ccc(N(C)CC(C)(C)CO)cc1Cl
InChIInChI=1S/C13H20ClNO2/c1-13(2,9-16)8-15(3)10-5-6-12(17-4)11(14)7-10/h5-7,16H,8-9H2,1-4H3
InChIKeyCNVIVABFPIHTCZ-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.80
Rot. Bonds5

About 3-(3-chloro-4-methoxy-N-methylanilino)-2,2-dimethylpropan-1-ol

3-(3-chloro-4-methoxy-N-methylanilino)-2,2-dimethylpropan-1-ol (PubChem CID 115135194) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxy-N-methylanilino)-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-(3-chloro-4-methoxy-N-methylanilino)-2,2-dimethylpropan-1-ol
PubChem CID115135194
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name3-(3-chloro-4-methoxy-N-methylanilino)-2,2-dimethylpropan-1-ol
SMILESCOc1ccc(N(C)CC(C)(C)CO)cc1Cl
InChIInChI=1S/C13H20ClNO2/c1-13(2,9-16)8-15(3)10-5-6-12(17-4)11(14)7-10/h5-7,16H,8-9H2,1-4H3
InChIKeyCNVIVABFPIHTCZ-UHFFFAOYSA-N
XLogP2.80
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.80
H-Bond Donors ≤ 51
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-(4-methoxy-N,3-dimethylanilino)-2,2-dimethylpropan-1-ol
CID 115135188
2-(3-chloro-4-methoxyphenyl)-2-methylpropan-1-ol
CID 82126929
3-(5-bromo-2-methoxy-N-methylanilino)-2,2-dimethylpropan-1-ol
CID 115135209
3-(3-chloro-4-methoxy-N-methylanilino)propane-1-thiol
CID 115224695
3-(3-chloro-4-methoxyanilino)-2,2-dimethylpropan-1-ol
CID 80504258
2,2-dimethyl-3-[methyl(naphthalen-2-yl)amino]propan-1-ol
CID 115135292
N-(3-chloro-4-methoxyphenyl)-N,2-dimethylbutane-1,4-diamine
CID 115202409
2-[(3-chloro-4-methoxy-N-methylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221377
2-amino-N-(3-chloro-4-methoxyphenyl)-3-hydroxy-N-methylpropanamide
CID 115179694
2-(3-chloro-4-methoxyphenyl)sulfanyl-2-methylpropan-1-ol
CID 116852264
2-N-(3-chloro-4-methoxyphenyl)-2-N-methylpropane-1,2-diamine
CID 82021046
4-(3-chloro-4-methoxy-N-methylanilino)cyclohexan-1-ol
CID 115149405

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxy-N-methylanilino)-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-(3-chloro-4-methoxy-N-methylanilino)-2,2-dimethylpropan-1-ol (CID 115135194) is 3-(3-chloro-4-methoxy-N-methylanilino)-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-(3-chloro-4-methoxy-N-methylanilino)-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-(3-chloro-4-methoxy-N-methylanilino)-2,2-dimethylpropan-1-ol is COc1ccc(N(C)CC(C)(C)CO)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxy-N-methylanilino)-2,2-dimethylpropan-1-ol?
The InChIKey is CNVIVABFPIHTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-13(2,9-16)8-15(3)10-5-6-12(17-4)11(14)7-10/h5-7,16H,8-9H2,1-4H3.
What are the key properties of 3-(3-chloro-4-methoxy-N-methylanilino)-2,2-dimethylpropan-1-ol?
3-(3-chloro-4-methoxy-N-methylanilino)-2,2-dimethylpropan-1-ol has a molecular weight of 257.76 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxy-N-methylanilino)-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 115135194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).