2-(4-tert-butyl-2-methylphenoxy)-N-propylpentan-1-amine

C19H33NO — CID 83049912

IUPAC2-(4-tert-butyl-2-methylphenoxy)-N-propylpentan-1-amine
SMILESCCCNCC(CCC)Oc1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C19H33NO/c1-7-9-17(14-20-12-8-2)21-18-11-10-16(13-15(18)3)19(4,5)6/h10-11,13,17,20H,7-9,12,14H2,1-6H3
InChIKeyLFPUWQZXZMTWJY-UHFFFAOYSA-N
MW291.48 g/mol
LogP4.84
Rot. Bonds8

About 2-(4-tert-butyl-2-methylphenoxy)-N-propylpentan-1-amine

2-(4-tert-butyl-2-methylphenoxy)-N-propylpentan-1-amine (PubChem CID 83049912) has the molecular formula C19H33NO and a molecular weight of 291.48 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-methylphenoxy)-N-propylpentan-1-amine.

Molecular Properties

Compound Name2-(4-tert-butyl-2-methylphenoxy)-N-propylpentan-1-amine
PubChem CID83049912
Molecular FormulaC19H33NO
Molecular Weight291.48 g/mol
Exact Mass291.26
IUPAC Name2-(4-tert-butyl-2-methylphenoxy)-N-propylpentan-1-amine
SMILESCCCNCC(CCC)Oc1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C19H33NO/c1-7-9-17(14-20-12-8-2)21-18-11-10-16(13-15(18)3)19(4,5)6/h10-11,13,17,20H,7-9,12,14H2,1-6H3
InChIKeyLFPUWQZXZMTWJY-UHFFFAOYSA-N
XLogP4.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.48
LogP ≤ 54.84
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 2-(4-tert-butyl-2-methylphenoxy)-N-propylpentan-1-amine?
The IUPAC name of 2-(4-tert-butyl-2-methylphenoxy)-N-propylpentan-1-amine (CID 83049912) is 2-(4-tert-butyl-2-methylphenoxy)-N-propylpentan-1-amine.
What is the SMILES notation for 2-(4-tert-butyl-2-methylphenoxy)-N-propylpentan-1-amine?
The canonical SMILES for 2-(4-tert-butyl-2-methylphenoxy)-N-propylpentan-1-amine is CCCNCC(CCC)Oc1ccc(C(C)(C)C)cc1C.
What is the InChIKey of 2-(4-tert-butyl-2-methylphenoxy)-N-propylpentan-1-amine?
The InChIKey is LFPUWQZXZMTWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO/c1-7-9-17(14-20-12-8-2)21-18-11-10-16(13-15(18)3)19(4,5)6/h10-11,13,17,20H,7-9,12,14H2,1-6H3.
What are the key properties of 2-(4-tert-butyl-2-methylphenoxy)-N-propylpentan-1-amine?
2-(4-tert-butyl-2-methylphenoxy)-N-propylpentan-1-amine has a molecular weight of 291.48 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-2-methylphenoxy)-N-propylpentan-1-amine is sourced from PubChem (CID 83049912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).