N-[(4-but-3-ynoxy-3,5-dimethylphenyl)methyl]propan-2-amine

C16H23NO — CID 55028257

IUPACN-[(4-but-3-ynoxy-3,5-dimethylphenyl)methyl]propan-2-amine
SMILESC#CCCOc1c(C)cc(CNC(C)C)cc1C
InChIInChI=1S/C16H23NO/c1-6-7-8-18-16-13(4)9-15(10-14(16)5)11-17-12(2)3/h1,9-10,12,17H,7-8,11H2,2-5H3
InChIKeyWJGNPQWVZPYEAX-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.20
Rot. Bonds6

About N-[(4-but-3-ynoxy-3,5-dimethylphenyl)methyl]propan-2-amine

N-[(4-but-3-ynoxy-3,5-dimethylphenyl)methyl]propan-2-amine (PubChem CID 55028257) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is N-[(4-but-3-ynoxy-3,5-dimethylphenyl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(4-but-3-ynoxy-3,5-dimethylphenyl)methyl]propan-2-amine
PubChem CID55028257
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC NameN-[(4-but-3-ynoxy-3,5-dimethylphenyl)methyl]propan-2-amine
SMILESC#CCCOc1c(C)cc(CNC(C)C)cc1C
InChIInChI=1S/C16H23NO/c1-6-7-8-18-16-13(4)9-15(10-14(16)5)11-17-12(2)3/h1,9-10,12,17H,7-8,11H2,2-5H3
InChIKeyWJGNPQWVZPYEAX-UHFFFAOYSA-N
XLogP3.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-but-3-ynoxy-3,5-dimethylphenyl)methyl]propan-2-amine?
The IUPAC name of N-[(4-but-3-ynoxy-3,5-dimethylphenyl)methyl]propan-2-amine (CID 55028257) is N-[(4-but-3-ynoxy-3,5-dimethylphenyl)methyl]propan-2-amine.
What is the SMILES notation for N-[(4-but-3-ynoxy-3,5-dimethylphenyl)methyl]propan-2-amine?
The canonical SMILES for N-[(4-but-3-ynoxy-3,5-dimethylphenyl)methyl]propan-2-amine is C#CCCOc1c(C)cc(CNC(C)C)cc1C.
What is the InChIKey of N-[(4-but-3-ynoxy-3,5-dimethylphenyl)methyl]propan-2-amine?
The InChIKey is WJGNPQWVZPYEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-6-7-8-18-16-13(4)9-15(10-14(16)5)11-17-12(2)3/h1,9-10,12,17H,7-8,11H2,2-5H3.
What are the key properties of N-[(4-but-3-ynoxy-3,5-dimethylphenyl)methyl]propan-2-amine?
N-[(4-but-3-ynoxy-3,5-dimethylphenyl)methyl]propan-2-amine has a molecular weight of 245.37 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-but-3-ynoxy-3,5-dimethylphenyl)methyl]propan-2-amine is sourced from PubChem (CID 55028257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).