2-[4-[[(E)-but-2-enoxy]methyl]phenyl]-N-ethylpropan-1-amine

C16H25NO — CID 105348774

IUPAC2-[4-[[(E)-but-2-enoxy]methyl]phenyl]-N-ethylpropan-1-amine
SMILESC/C=C/COCc1ccc(C(C)CNCC)cc1
InChIInChI=1S/C16H25NO/c1-4-6-11-18-13-15-7-9-16(10-8-15)14(3)12-17-5-2/h4,6-10,14,17H,5,11-13H2,1-3H3/b6-4+
InChIKeyIFXMQNPCTHQWHT-GQCTYLIASA-N
MW247.38 g/mol
LogP3.49
Rot. Bonds8

About 2-[4-[[(E)-but-2-enoxy]methyl]phenyl]-N-ethylpropan-1-amine

2-[4-[[(E)-but-2-enoxy]methyl]phenyl]-N-ethylpropan-1-amine (PubChem CID 105348774) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 2-[4-[[(E)-but-2-enoxy]methyl]phenyl]-N-ethylpropan-1-amine.

Molecular Properties

Compound Name2-[4-[[(E)-but-2-enoxy]methyl]phenyl]-N-ethylpropan-1-amine
PubChem CID105348774
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name2-[4-[[(E)-but-2-enoxy]methyl]phenyl]-N-ethylpropan-1-amine
SMILESC/C=C/COCc1ccc(C(C)CNCC)cc1
InChIInChI=1S/C16H25NO/c1-4-6-11-18-13-15-7-9-16(10-8-15)14(3)12-17-5-2/h4,6-10,14,17H,5,11-13H2,1-3H3/b6-4+
InChIKeyIFXMQNPCTHQWHT-GQCTYLIASA-N
XLogP3.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.49
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'}

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Related Compounds

2-[4-(cyclopentylmethoxymethyl)phenyl]-N-ethylpropan-1-amine
CID 105351097
N-ethyl-2-[4-[(2-methylphenoxy)methyl]phenyl]propan-1-amine
CID 105350601
2-[4-(2-methoxyethoxymethyl)phenyl]-N-propylpropan-1-amine
CID 105349563
2-[4-(pentoxymethyl)phenyl]-N-propylpropan-1-amine
CID 105350017
N-ethyl-2-[4-(oxolan-3-yloxymethyl)phenyl]propan-1-amine
CID 105350924
2-[4-(4-methylpentoxymethyl)phenyl]-N-propylpropan-1-amine
CID 105349722
2-[4-(cyclopropylmethoxymethyl)phenyl]-N-propylpropan-1-amine
CID 105349891
N-[[4-[1-(ethylamino)propan-2-yl]phenyl]methyl]-N-methylbutan-2-amine
CID 105346750
2-methyl-N-[2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]propyl]propan-1-amine
CID 105349086
1-(methoxymethoxymethyl)-4-pentan-2-ylbenzene
CID 131994370
2-[4-(2-methylbutan-2-yloxymethyl)phenyl]-N-propylpropan-1-amine
CID 105349742
N-[2-[4-[2-(dimethylamino)ethoxymethyl]phenyl]propyl]-2-methylpropan-1-amine
CID 105350650

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(E)-but-2-enoxy]methyl]phenyl]-N-ethylpropan-1-amine?
The IUPAC name of 2-[4-[[(E)-but-2-enoxy]methyl]phenyl]-N-ethylpropan-1-amine (CID 105348774) is 2-[4-[[(E)-but-2-enoxy]methyl]phenyl]-N-ethylpropan-1-amine.
What is the SMILES notation for 2-[4-[[(E)-but-2-enoxy]methyl]phenyl]-N-ethylpropan-1-amine?
The canonical SMILES for 2-[4-[[(E)-but-2-enoxy]methyl]phenyl]-N-ethylpropan-1-amine is C/C=C/COCc1ccc(C(C)CNCC)cc1.
What is the InChIKey of 2-[4-[[(E)-but-2-enoxy]methyl]phenyl]-N-ethylpropan-1-amine?
The InChIKey is IFXMQNPCTHQWHT-GQCTYLIASA-N. The full InChI is InChI=1S/C16H25NO/c1-4-6-11-18-13-15-7-9-16(10-8-15)14(3)12-17-5-2/h4,6-10,14,17H,5,11-13H2,1-3H3/b6-4+.
What are the key properties of 2-[4-[[(E)-but-2-enoxy]methyl]phenyl]-N-ethylpropan-1-amine?
2-[4-[[(E)-but-2-enoxy]methyl]phenyl]-N-ethylpropan-1-amine has a molecular weight of 247.38 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(E)-but-2-enoxy]methyl]phenyl]-N-ethylpropan-1-amine is sourced from PubChem (CID 105348774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).