N-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]butan-2-amine

C21H29NO — CID 2936041

IUPACN-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]butan-2-amine
SMILESCCC(C)NCCOc1ccc(C(C)(C)c2ccccc2)cc1
InChIInChI=1S/C21H29NO/c1-5-17(2)22-15-16-23-20-13-11-19(12-14-20)21(3,4)18-9-7-6-8-10-18/h6-14,17,22H,5,15-16H2,1-4H3
InChIKeyJZHIXFGGSZLEKB-UHFFFAOYSA-N
MW311.47 g/mol
LogP4.78
Rot. Bonds8

About N-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]butan-2-amine

N-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]butan-2-amine (PubChem CID 2936041) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is N-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]butan-2-amine.

Molecular Properties

Compound NameN-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]butan-2-amine
PubChem CID2936041
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC NameN-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]butan-2-amine
SMILESCCC(C)NCCOc1ccc(C(C)(C)c2ccccc2)cc1
InChIInChI=1S/C21H29NO/c1-5-17(2)22-15-16-23-20-13-11-19(12-14-20)21(3,4)18-9-7-6-8-10-18/h6-14,17,22H,5,15-16H2,1-4H3
InChIKeyJZHIXFGGSZLEKB-UHFFFAOYSA-N
XLogP4.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.78
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 N-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]butan-2-amine?
The IUPAC name of N-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]butan-2-amine (CID 2936041) is N-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]butan-2-amine.
What is the SMILES notation for N-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]butan-2-amine?
The canonical SMILES for N-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]butan-2-amine is CCC(C)NCCOc1ccc(C(C)(C)c2ccccc2)cc1.
What is the InChIKey of N-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]butan-2-amine?
The InChIKey is JZHIXFGGSZLEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO/c1-5-17(2)22-15-16-23-20-13-11-19(12-14-20)21(3,4)18-9-7-6-8-10-18/h6-14,17,22H,5,15-16H2,1-4H3.
What are the key properties of N-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]butan-2-amine?
N-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]butan-2-amine has a molecular weight of 311.47 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]butan-2-amine is sourced from PubChem (CID 2936041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).