5-(2-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-3,3-dimethylpentan-1-amine

C17H28ClNO2 — CID 65304076

IUPAC5-(2-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-3,3-dimethylpentan-1-amine
SMILESCOCCNCCC(C)(C)CCc1ccc(OC)cc1Cl
InChIInChI=1S/C17H28ClNO2/c1-17(2,9-10-19-11-12-20-3)8-7-14-5-6-15(21-4)13-16(14)18/h5-6,13,19H,7-12H2,1-4H3
InChIKeyJXQAQMHAZOBXQV-UHFFFAOYSA-N
MW313.87 g/mol
LogP3.93
Rot. Bonds10

About 5-(2-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-3,3-dimethylpentan-1-amine

5-(2-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-3,3-dimethylpentan-1-amine (PubChem CID 65304076) has the molecular formula C17H28ClNO2 and a molecular weight of 313.87 g/mol. Its IUPAC name is 5-(2-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-3,3-dimethylpentan-1-amine.

Molecular Properties

Compound Name5-(2-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-3,3-dimethylpentan-1-amine
PubChem CID65304076
Molecular FormulaC17H28ClNO2
Molecular Weight313.87 g/mol
Exact Mass313.18
IUPAC Name5-(2-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-3,3-dimethylpentan-1-amine
SMILESCOCCNCCC(C)(C)CCc1ccc(OC)cc1Cl
InChIInChI=1S/C17H28ClNO2/c1-17(2,9-10-19-11-12-20-3)8-7-14-5-6-15(21-4)13-16(14)18/h5-6,13,19H,7-12H2,1-4H3
InChIKeyJXQAQMHAZOBXQV-UHFFFAOYSA-N
XLogP3.93
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.87
LogP ≤ 53.93
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

4-(2-chloro-4-methoxyphenyl)-N,2,2-trimethylbutan-1-amine
CID 65306448
4-(2-chloro-4-methoxyphenyl)-2,2-dimethylbutan-1-amine
CID 65305189
5-(2,5-dimethylphenyl)-N-(2-methoxyethyl)-3,3-dimethylpentan-1-amine
CID 65304461
5-(2,5-dibromophenyl)-N-(2-methoxyethyl)-3,3-dimethylpentan-1-amine
CID 65305047
N'-[2-(2-chloro-4-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 115195439
2-(2-fluoro-4-methoxyphenyl)-N-(2-methoxyethyl)ethanamine
CID 102878757
N-(2-methoxyethyl)-3,3-dimethyl-5-(2,4,6-trimethylphenyl)pentan-1-amine
CID 65304715
4-[2-(2-chloro-4-methoxyphenyl)ethylamino]butan-1-ol
CID 115217795
2-(2-chloro-4-methoxyphenyl)ethanol
CID 66697098
1-[2-(2-chloro-4-methoxyphenyl)ethylamino]propan-2-ol
CID 112513366
N-[[2-(3,3-dimethylbutoxy)-4-methoxyphenyl]methyl]-2-methoxyethanamine
CID 63059033
2-[(2-chloro-4-methoxyphenyl)methylamino]ethanol
CID 96658307

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-3,3-dimethylpentan-1-amine?
The IUPAC name of 5-(2-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-3,3-dimethylpentan-1-amine (CID 65304076) is 5-(2-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-3,3-dimethylpentan-1-amine.
What is the SMILES notation for 5-(2-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-3,3-dimethylpentan-1-amine?
The canonical SMILES for 5-(2-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-3,3-dimethylpentan-1-amine is COCCNCCC(C)(C)CCc1ccc(OC)cc1Cl.
What is the InChIKey of 5-(2-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-3,3-dimethylpentan-1-amine?
The InChIKey is JXQAQMHAZOBXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClNO2/c1-17(2,9-10-19-11-12-20-3)8-7-14-5-6-15(21-4)13-16(14)18/h5-6,13,19H,7-12H2,1-4H3.
What are the key properties of 5-(2-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-3,3-dimethylpentan-1-amine?
5-(2-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-3,3-dimethylpentan-1-amine has a molecular weight of 313.87 g/mol, XLogP of 3.93, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-3,3-dimethylpentan-1-amine is sourced from PubChem (CID 65304076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).