3-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]but-2-en-1-amine

C15H19NO — CID 103527938

IUPAC3-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]but-2-en-1-amine
SMILESC#CCOc1ccccc1CNCC=C(C)C
InChIInChI=1S/C15H19NO/c1-4-11-17-15-8-6-5-7-14(15)12-16-10-9-13(2)3/h1,5-9,16H,10-12H2,2-3H3
InChIKeyNUCHQYFUODOJLD-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.75
Rot. Bonds6

About 3-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]but-2-en-1-amine

3-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]but-2-en-1-amine (PubChem CID 103527938) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 3-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]but-2-en-1-amine.

Molecular Properties

Compound Name3-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]but-2-en-1-amine
PubChem CID103527938
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name3-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]but-2-en-1-amine
SMILESC#CCOc1ccccc1CNCC=C(C)C
InChIInChI=1S/C15H19NO/c1-4-11-17-15-8-6-5-7-14(15)12-16-10-9-13(2)3/h1,5-9,16H,10-12H2,2-3H3
InChIKeyNUCHQYFUODOJLD-UHFFFAOYSA-N
XLogP2.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-prop-2-ynoxyphenyl)methylamino]acetamide
CID 28607461
3-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]cyclobutan-1-ol
CID 66004348
4-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenol
CID 115603324
2-ethyl-N-[(2-prop-2-ynoxyphenyl)methyl]butan-1-amine
CID 115616903
2-methyl-2-[(2-prop-2-ynoxyphenyl)methylamino]propan-1-ol
CID 28725565
2-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 113320318
2-ethyl-2-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]butan-1-ol
CID 103845579
N-[(2-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 28610201
2-phenyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 43078385
2-ethyl-2-[(2-prop-2-ynoxyphenyl)methylamino]propane-1,3-diol
CID 107864893
2-methyl-3-[(2-prop-2-ynoxyphenyl)methylamino]propanenitrile
CID 62646548
3-methylsulfonyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 54904630

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]but-2-en-1-amine?
The IUPAC name of 3-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]but-2-en-1-amine (CID 103527938) is 3-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]but-2-en-1-amine.
What is the SMILES notation for 3-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]but-2-en-1-amine?
The canonical SMILES for 3-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]but-2-en-1-amine is C#CCOc1ccccc1CNCC=C(C)C.
What is the InChIKey of 3-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]but-2-en-1-amine?
The InChIKey is NUCHQYFUODOJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO/c1-4-11-17-15-8-6-5-7-14(15)12-16-10-9-13(2)3/h1,5-9,16H,10-12H2,2-3H3.
What are the key properties of 3-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]but-2-en-1-amine?
3-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]but-2-en-1-amine has a molecular weight of 229.32 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]but-2-en-1-amine is sourced from PubChem (CID 103527938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).