N-[1-(3,4-dimethylphenyl)ethyl]-2-prop-2-enoxypropan-1-amine

C16H25NO — CID 114264126

IUPACN-[1-(3,4-dimethylphenyl)ethyl]-2-prop-2-enoxypropan-1-amine
SMILESC=CCOC(C)CNC(C)c1ccc(C)c(C)c1
InChIInChI=1S/C16H25NO/c1-6-9-18-14(4)11-17-15(5)16-8-7-12(2)13(3)10-16/h6-8,10,14-15,17H,1,9,11H2,2-5H3
InChIKeyBJTXRJASFQBDRP-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.55
Rot. Bonds7

About N-[1-(3,4-dimethylphenyl)ethyl]-2-prop-2-enoxypropan-1-amine

N-[1-(3,4-dimethylphenyl)ethyl]-2-prop-2-enoxypropan-1-amine (PubChem CID 114264126) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is N-[1-(3,4-dimethylphenyl)ethyl]-2-prop-2-enoxypropan-1-amine.

Molecular Properties

Compound NameN-[1-(3,4-dimethylphenyl)ethyl]-2-prop-2-enoxypropan-1-amine
PubChem CID114264126
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC NameN-[1-(3,4-dimethylphenyl)ethyl]-2-prop-2-enoxypropan-1-amine
SMILESC=CCOC(C)CNC(C)c1ccc(C)c(C)c1
InChIInChI=1S/C16H25NO/c1-6-9-18-14(4)11-17-15(5)16-8-7-12(2)13(3)10-16/h6-8,10,14-15,17H,1,9,11H2,2-5H3
InChIKeyBJTXRJASFQBDRP-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[1-(3,4-dimethylphenyl)ethyl]-2-prop-2-enoxypropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(3,4-dimethylphenyl)ethyl]-2,2-difluoroethanamine
CID 115405623
N-[1-(3,4-dimethylphenyl)ethyl]-2,3,3-trimethylbutan-1-amine
CID 83143106
4-[1-(3,4-dimethylphenyl)ethylamino]-3-methylbutan-1-ol
CID 66090823
2-prop-2-enoxy-N-[(2,4,5-trimethylphenyl)methyl]propan-1-amine
CID 114264043
1-N-[1-(3,4-dimethylphenyl)ethyl]-2-N,2-N,4-trimethylpentane-1,2-diamine
CID 43099857
2-ethoxy-N-[1-(4-methylphenyl)ethyl]propan-1-amine
CID 115724375
N-[1-(3,4-dimethylphenyl)ethyl]-4-prop-2-enoxybenzamide
CID 132650382
N-[1-(3,4-dimethylphenyl)ethyl]octan-1-amine
CID 115566559
N-[1-(3,4-dimethylphenyl)ethyl]-5-methoxypentan-1-amine
CID 103779839
1-(3,4-dimethylphenyl)-N-(2-ethylsulfinylethyl)ethanamine
CID 115718870
2-[1-(3,4-dimethylphenyl)ethylamino]-1-(furan-2-yl)ethanol
CID 75382531
1-(3,4-dimethylphenyl)-N-(2-ethylsulfonylethyl)ethanamine
CID 103780942

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethylphenyl)ethyl]-2-prop-2-enoxypropan-1-amine?
The IUPAC name of N-[1-(3,4-dimethylphenyl)ethyl]-2-prop-2-enoxypropan-1-amine (CID 114264126) is N-[1-(3,4-dimethylphenyl)ethyl]-2-prop-2-enoxypropan-1-amine.
What is the SMILES notation for N-[1-(3,4-dimethylphenyl)ethyl]-2-prop-2-enoxypropan-1-amine?
The canonical SMILES for N-[1-(3,4-dimethylphenyl)ethyl]-2-prop-2-enoxypropan-1-amine is C=CCOC(C)CNC(C)c1ccc(C)c(C)c1.
What is the InChIKey of N-[1-(3,4-dimethylphenyl)ethyl]-2-prop-2-enoxypropan-1-amine?
The InChIKey is BJTXRJASFQBDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-6-9-18-14(4)11-17-15(5)16-8-7-12(2)13(3)10-16/h6-8,10,14-15,17H,1,9,11H2,2-5H3.
What are the key properties of N-[1-(3,4-dimethylphenyl)ethyl]-2-prop-2-enoxypropan-1-amine?
N-[1-(3,4-dimethylphenyl)ethyl]-2-prop-2-enoxypropan-1-amine has a molecular weight of 247.38 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethylphenyl)ethyl]-2-prop-2-enoxypropan-1-amine is sourced from PubChem (CID 114264126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).