2-prop-2-enoxy-N-[(2,4,5-trimethylphenyl)methyl]propan-1-amine

C16H25NO — CID 114264043

IUPAC2-prop-2-enoxy-N-[(2,4,5-trimethylphenyl)methyl]propan-1-amine
SMILESC=CCOC(C)CNCc1cc(C)c(C)cc1C
InChIInChI=1S/C16H25NO/c1-6-7-18-15(5)10-17-11-16-9-13(3)12(2)8-14(16)4/h6,8-9,15,17H,1,7,10-11H2,2-5H3
InChIKeyDTMCFFYXVKQPKK-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.29
Rot. Bonds7

About 2-prop-2-enoxy-N-[(2,4,5-trimethylphenyl)methyl]propan-1-amine

2-prop-2-enoxy-N-[(2,4,5-trimethylphenyl)methyl]propan-1-amine (PubChem CID 114264043) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 2-prop-2-enoxy-N-[(2,4,5-trimethylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name2-prop-2-enoxy-N-[(2,4,5-trimethylphenyl)methyl]propan-1-amine
PubChem CID114264043
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name2-prop-2-enoxy-N-[(2,4,5-trimethylphenyl)methyl]propan-1-amine
SMILESC=CCOC(C)CNCc1cc(C)c(C)cc1C
InChIInChI=1S/C16H25NO/c1-6-7-18-15(5)10-17-11-16-9-13(3)12(2)8-14(16)4/h6,8-9,15,17H,1,7,10-11H2,2-5H3
InChIKeyDTMCFFYXVKQPKK-UHFFFAOYSA-N
XLogP3.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4-dichlorophenyl)methyl]-2-prop-2-enoxypropan-1-amine
CID 114264048
N-[(4-chloro-2-fluorophenyl)methyl]-2-prop-2-enoxypropan-1-amine
CID 114264054
N-[(4-fluoro-3-methylphenyl)methyl]-2-prop-2-enoxypropan-1-amine
CID 114264050
1-N-[(2,4,5-trimethylphenyl)methyl]propane-1,2-diamine
CID 115196543
2,3,3-trimethyl-N-[(2,4,5-trimethylphenyl)methyl]butan-1-amine
CID 83142141
N-ethyl-2-prop-2-enoxypropan-1-amine
CID 62442088
N-[(2-nitrophenyl)methyl]-2-prop-2-enoxypropan-1-amine
CID 114264047
N-[1-(3,4-dimethylphenyl)ethyl]-2-prop-2-enoxypropan-1-amine
CID 114264126
2-bromo-4-[(2-prop-2-enoxypropylamino)methyl]phenol
CID 114264659
N'-methyl-N'-propan-2-yl-N-[(2,4,5-trimethylphenyl)methyl]ethane-1,2-diamine
CID 62635925
2-ethyl-N-methyl-N'-[(2,4,5-trimethylphenyl)methyl]propane-1,3-diamine
CID 115255007
N-methyl-N'-[(2,4,5-trimethylphenyl)methyl]methanediamine
CID 115226858

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoxy-N-[(2,4,5-trimethylphenyl)methyl]propan-1-amine?
The IUPAC name of 2-prop-2-enoxy-N-[(2,4,5-trimethylphenyl)methyl]propan-1-amine (CID 114264043) is 2-prop-2-enoxy-N-[(2,4,5-trimethylphenyl)methyl]propan-1-amine.
What is the SMILES notation for 2-prop-2-enoxy-N-[(2,4,5-trimethylphenyl)methyl]propan-1-amine?
The canonical SMILES for 2-prop-2-enoxy-N-[(2,4,5-trimethylphenyl)methyl]propan-1-amine is C=CCOC(C)CNCc1cc(C)c(C)cc1C.
What is the InChIKey of 2-prop-2-enoxy-N-[(2,4,5-trimethylphenyl)methyl]propan-1-amine?
The InChIKey is DTMCFFYXVKQPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-6-7-18-15(5)10-17-11-16-9-13(3)12(2)8-14(16)4/h6,8-9,15,17H,1,7,10-11H2,2-5H3.
What are the key properties of 2-prop-2-enoxy-N-[(2,4,5-trimethylphenyl)methyl]propan-1-amine?
2-prop-2-enoxy-N-[(2,4,5-trimethylphenyl)methyl]propan-1-amine has a molecular weight of 247.38 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoxy-N-[(2,4,5-trimethylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 114264043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).