3-(3-tert-butylphenoxy)-N,N-dimethylpropan-1-amine

C15H25NO — CID 2994010

IUPAC3-(3-tert-butylphenoxy)-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1cccc(C(C)(C)C)c1
InChIInChI=1S/C15H25NO/c1-15(2,3)13-8-6-9-14(12-13)17-11-7-10-16(4)5/h6,8-9,12H,7,10-11H2,1-5H3
InChIKeyIDXVKDSNYFCQQD-UHFFFAOYSA-N
MW235.37 g/mol
LogP3.31
Rot. Bonds5

About 3-(3-tert-butylphenoxy)-N,N-dimethylpropan-1-amine

3-(3-tert-butylphenoxy)-N,N-dimethylpropan-1-amine (PubChem CID 2994010) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is 3-(3-tert-butylphenoxy)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-(3-tert-butylphenoxy)-N,N-dimethylpropan-1-amine
PubChem CID2994010
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name3-(3-tert-butylphenoxy)-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1cccc(C(C)(C)C)c1
InChIInChI=1S/C15H25NO/c1-15(2,3)13-8-6-9-14(12-13)17-11-7-10-16(4)5/h6,8-9,12H,7,10-11H2,1-5H3
InChIKeyIDXVKDSNYFCQQD-UHFFFAOYSA-N
XLogP3.31
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 53.31
H-Bond Donors ≤ 50
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 3-(3-tert-butylphenoxy)-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-(3-tert-butylphenoxy)-N,N-dimethylpropan-1-amine (CID 2994010) is 3-(3-tert-butylphenoxy)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-(3-tert-butylphenoxy)-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-(3-tert-butylphenoxy)-N,N-dimethylpropan-1-amine is CN(C)CCCOc1cccc(C(C)(C)C)c1.
What is the InChIKey of 3-(3-tert-butylphenoxy)-N,N-dimethylpropan-1-amine?
The InChIKey is IDXVKDSNYFCQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO/c1-15(2,3)13-8-6-9-14(12-13)17-11-7-10-16(4)5/h6,8-9,12H,7,10-11H2,1-5H3.
What are the key properties of 3-(3-tert-butylphenoxy)-N,N-dimethylpropan-1-amine?
3-(3-tert-butylphenoxy)-N,N-dimethylpropan-1-amine has a molecular weight of 235.37 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butylphenoxy)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 2994010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).