3-(2-tert-butyl-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine

C16H26ClNO2 — CID 2299839

IUPAC3-(2-tert-butyl-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine
SMILESCOCCNCCCOc1ccc(Cl)cc1C(C)(C)C
InChIInChI=1S/C16H26ClNO2/c1-16(2,3)14-12-13(17)6-7-15(14)20-10-5-8-18-9-11-19-4/h6-7,12,18H,5,8-11H2,1-4H3
InChIKeyGZNMGOVWUNLYDG-UHFFFAOYSA-N
MW299.84 g/mol
LogP3.64
Rot. Bonds8

About 3-(2-tert-butyl-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine

3-(2-tert-butyl-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine (PubChem CID 2299839) has the molecular formula C16H26ClNO2 and a molecular weight of 299.84 g/mol. Its IUPAC name is 3-(2-tert-butyl-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine.

Molecular Properties

Compound Name3-(2-tert-butyl-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine
PubChem CID2299839
Molecular FormulaC16H26ClNO2
Molecular Weight299.84 g/mol
Exact Mass299.17
IUPAC Name3-(2-tert-butyl-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine
SMILESCOCCNCCCOc1ccc(Cl)cc1C(C)(C)C
InChIInChI=1S/C16H26ClNO2/c1-16(2,3)14-12-13(17)6-7-15(14)20-10-5-8-18-9-11-19-4/h6-7,12,18H,5,8-11H2,1-4H3
InChIKeyGZNMGOVWUNLYDG-UHFFFAOYSA-N
XLogP3.64
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.84
LogP ≤ 53.64
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'-[4-(2-tert-butyl-4-chlorophenoxy)butyl]ethane-1,2-diamine
CID 2296670
N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2-methylpropan-2-amine
CID 2298399
3-(2-bromo-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 2581979
N-tert-butyl-4-(2-tert-butyl-4-chlorophenoxy)butan-1-amine
CID 2297519
3-(2-tert-butyl-5-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 2300142
N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]butan-2-amine
CID 2935333
3-(2-chloro-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 62671685
3-(4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 60683339
2-(2-tert-butyl-4-chlorophenoxy)ethyl-dimethylazanium
CID 7413417
3-(2-tert-butyl-4-methylphenoxy)-N-propylpropan-1-amine
CID 29016016
N-[3-(4-tert-butyl-2-methylphenoxy)propyl]-3-methoxypropan-1-amine
CID 2297128
7-(2-tert-butyl-4-chlorophenoxy)heptanoic acid
CID 57447300

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine?
The IUPAC name of 3-(2-tert-butyl-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine (CID 2299839) is 3-(2-tert-butyl-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine.
What is the SMILES notation for 3-(2-tert-butyl-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine?
The canonical SMILES for 3-(2-tert-butyl-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine is COCCNCCCOc1ccc(Cl)cc1C(C)(C)C.
What is the InChIKey of 3-(2-tert-butyl-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine?
The InChIKey is GZNMGOVWUNLYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO2/c1-16(2,3)14-12-13(17)6-7-15(14)20-10-5-8-18-9-11-19-4/h6-7,12,18H,5,8-11H2,1-4H3.
What are the key properties of 3-(2-tert-butyl-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine?
3-(2-tert-butyl-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine has a molecular weight of 299.84 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine is sourced from PubChem (CID 2299839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).