4-(4-chloro-2,6-dimethylphenoxy)-N-(2-methylpropyl)butan-1-amine

C16H26ClNO — CID 55221312

IUPAC4-(4-chloro-2,6-dimethylphenoxy)-N-(2-methylpropyl)butan-1-amine
SMILESCc1cc(Cl)cc(C)c1OCCCCNCC(C)C
InChIInChI=1S/C16H26ClNO/c1-12(2)11-18-7-5-6-8-19-16-13(3)9-15(17)10-14(16)4/h9-10,12,18H,5-8,11H2,1-4H3
InChIKeyAFXAQRISFIKHIK-UHFFFAOYSA-N
MW283.84 g/mol
LogP4.36
Rot. Bonds8

About 4-(4-chloro-2,6-dimethylphenoxy)-N-(2-methylpropyl)butan-1-amine

4-(4-chloro-2,6-dimethylphenoxy)-N-(2-methylpropyl)butan-1-amine (PubChem CID 55221312) has the molecular formula C16H26ClNO and a molecular weight of 283.84 g/mol. Its IUPAC name is 4-(4-chloro-2,6-dimethylphenoxy)-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name4-(4-chloro-2,6-dimethylphenoxy)-N-(2-methylpropyl)butan-1-amine
PubChem CID55221312
Molecular FormulaC16H26ClNO
Molecular Weight283.84 g/mol
Exact Mass283.17
IUPAC Name4-(4-chloro-2,6-dimethylphenoxy)-N-(2-methylpropyl)butan-1-amine
SMILESCc1cc(Cl)cc(C)c1OCCCCNCC(C)C
InChIInChI=1S/C16H26ClNO/c1-12(2)11-18-7-5-6-8-19-16-13(3)9-15(17)10-14(16)4/h9-10,12,18H,5-8,11H2,1-4H3
InChIKeyAFXAQRISFIKHIK-UHFFFAOYSA-N
XLogP4.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.84
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2,6-dimethylphenoxy)-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 4-(4-chloro-2,6-dimethylphenoxy)-N-(2-methylpropyl)butan-1-amine (CID 55221312) is 4-(4-chloro-2,6-dimethylphenoxy)-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 4-(4-chloro-2,6-dimethylphenoxy)-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 4-(4-chloro-2,6-dimethylphenoxy)-N-(2-methylpropyl)butan-1-amine is Cc1cc(Cl)cc(C)c1OCCCCNCC(C)C.
What is the InChIKey of 4-(4-chloro-2,6-dimethylphenoxy)-N-(2-methylpropyl)butan-1-amine?
The InChIKey is AFXAQRISFIKHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO/c1-12(2)11-18-7-5-6-8-19-16-13(3)9-15(17)10-14(16)4/h9-10,12,18H,5-8,11H2,1-4H3.
What are the key properties of 4-(4-chloro-2,6-dimethylphenoxy)-N-(2-methylpropyl)butan-1-amine?
4-(4-chloro-2,6-dimethylphenoxy)-N-(2-methylpropyl)butan-1-amine has a molecular weight of 283.84 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2,6-dimethylphenoxy)-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 55221312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).