4-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine

C16H26ClNO2 — CID 65309053

IUPAC4-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine
SMILESCOCCNCC(C)(C)CCc1ccc(OC)c(Cl)c1
InChIInChI=1S/C16H26ClNO2/c1-16(2,12-18-9-10-19-3)8-7-13-5-6-15(20-4)14(17)11-13/h5-6,11,18H,7-10,12H2,1-4H3
InChIKeyXRIMOQYFHYAFCS-UHFFFAOYSA-N
MW299.84 g/mol
LogP3.54
Rot. Bonds9

About 4-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine

4-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine (PubChem CID 65309053) has the molecular formula C16H26ClNO2 and a molecular weight of 299.84 g/mol. Its IUPAC name is 4-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine
PubChem CID65309053
Molecular FormulaC16H26ClNO2
Molecular Weight299.84 g/mol
Exact Mass299.17
IUPAC Name4-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine
SMILESCOCCNCC(C)(C)CCc1ccc(OC)c(Cl)c1
InChIInChI=1S/C16H26ClNO2/c1-16(2,12-18-9-10-19-3)8-7-13-5-6-15(20-4)14(17)11-13/h5-6,11,18H,7-10,12H2,1-4H3
InChIKeyXRIMOQYFHYAFCS-UHFFFAOYSA-N
XLogP3.54
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.84
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chloro-4-methoxyphenyl)methyl]-4-methoxy-2,2-dimethylbutan-1-amine
CID 104625168
N-[(3-chloro-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 132843684
2-chloro-4-(3,3-dimethylbutyl)-1-methoxybenzene
CID 59453588
2-[2-(3-chloro-4-methoxyphenyl)ethoxy]-N-ethylethanamine
CID 65303014
4-(3,4-dichlorophenyl)-N-ethyl-2,2-dimethylbutan-1-amine
CID 65308819
2-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)acetamide
CID 110767026
2-N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-methylpropane-1,2-diamine
CID 115132118
N-(2-methoxyethyl)-2-(4-methoxy-3-methylphenyl)ethanamine
CID 64867078
N-[[3-chloro-4-(methoxymethoxy)phenyl]methyl]-2-methoxyethanamine
CID 65365160
N'-[2-(3-chloro-4-methoxyphenyl)ethyl]propane-1,3-diamine
CID 115197303
2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine
CID 103041084
N-[(3-chloro-4-methoxyphenyl)methyl]-2-ethoxy-2-methylpropan-1-amine
CID 114941226

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine?
The IUPAC name of 4-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine (CID 65309053) is 4-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine.
What is the SMILES notation for 4-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine?
The canonical SMILES for 4-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine is COCCNCC(C)(C)CCc1ccc(OC)c(Cl)c1.
What is the InChIKey of 4-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine?
The InChIKey is XRIMOQYFHYAFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO2/c1-16(2,12-18-9-10-19-3)8-7-13-5-6-15(20-4)14(17)11-13/h5-6,11,18H,7-10,12H2,1-4H3.
What are the key properties of 4-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine?
4-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine has a molecular weight of 299.84 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine is sourced from PubChem (CID 65309053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).