1-[2-(4-tert-butylphenoxy)ethyl]-4-methylpyrrolidin-3-amine

C17H28N2O — CID 103576633

IUPAC1-[2-(4-tert-butylphenoxy)ethyl]-4-methylpyrrolidin-3-amine
SMILESCC1CN(CCOc2ccc(C(C)(C)C)cc2)CC1N
InChIInChI=1S/C17H28N2O/c1-13-11-19(12-16(13)18)9-10-20-15-7-5-14(6-8-15)17(2,3)4/h5-8,13,16H,9-12,18H2,1-4H3
InChIKeyZCLBATGHYMCWBV-UHFFFAOYSA-N
MW276.42 g/mol
LogP2.64
Rot. Bonds4

About 1-[2-(4-tert-butylphenoxy)ethyl]-4-methylpyrrolidin-3-amine

1-[2-(4-tert-butylphenoxy)ethyl]-4-methylpyrrolidin-3-amine (PubChem CID 103576633) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenoxy)ethyl]-4-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenoxy)ethyl]-4-methylpyrrolidin-3-amine
PubChem CID103576633
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name1-[2-(4-tert-butylphenoxy)ethyl]-4-methylpyrrolidin-3-amine
SMILESCC1CN(CCOc2ccc(C(C)(C)C)cc2)CC1N
InChIInChI=1S/C17H28N2O/c1-13-11-19(12-16(13)18)9-10-20-15-7-5-14(6-8-15)17(2,3)4/h5-8,13,16H,9-12,18H2,1-4H3
InChIKeyZCLBATGHYMCWBV-UHFFFAOYSA-N
XLogP2.64
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenoxy)ethyl]-4-methylpyrrolidin-3-amine?
The IUPAC name of 1-[2-(4-tert-butylphenoxy)ethyl]-4-methylpyrrolidin-3-amine (CID 103576633) is 1-[2-(4-tert-butylphenoxy)ethyl]-4-methylpyrrolidin-3-amine.
What is the SMILES notation for 1-[2-(4-tert-butylphenoxy)ethyl]-4-methylpyrrolidin-3-amine?
The canonical SMILES for 1-[2-(4-tert-butylphenoxy)ethyl]-4-methylpyrrolidin-3-amine is CC1CN(CCOc2ccc(C(C)(C)C)cc2)CC1N.
What is the InChIKey of 1-[2-(4-tert-butylphenoxy)ethyl]-4-methylpyrrolidin-3-amine?
The InChIKey is ZCLBATGHYMCWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-13-11-19(12-16(13)18)9-10-20-15-7-5-14(6-8-15)17(2,3)4/h5-8,13,16H,9-12,18H2,1-4H3.
What are the key properties of 1-[2-(4-tert-butylphenoxy)ethyl]-4-methylpyrrolidin-3-amine?
1-[2-(4-tert-butylphenoxy)ethyl]-4-methylpyrrolidin-3-amine has a molecular weight of 276.42 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenoxy)ethyl]-4-methylpyrrolidin-3-amine is sourced from PubChem (CID 103576633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).