N-[(2-methoxy-3,4-dimethylphenyl)methyl]prop-2-en-1-amine

C13H19NO — CID 97179144

IUPACN-[(2-methoxy-3,4-dimethylphenyl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1ccc(C)c(C)c1OC
InChIInChI=1S/C13H19NO/c1-5-8-14-9-12-7-6-10(2)11(3)13(12)15-4/h5-7,14H,1,8-9H2,2-4H3
InChIKeyGJEAFNSAGOIJJY-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.59
Rot. Bonds5

About N-[(2-methoxy-3,4-dimethylphenyl)methyl]prop-2-en-1-amine

N-[(2-methoxy-3,4-dimethylphenyl)methyl]prop-2-en-1-amine (PubChem CID 97179144) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is N-[(2-methoxy-3,4-dimethylphenyl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[(2-methoxy-3,4-dimethylphenyl)methyl]prop-2-en-1-amine
PubChem CID97179144
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC NameN-[(2-methoxy-3,4-dimethylphenyl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1ccc(C)c(C)c1OC
InChIInChI=1S/C13H19NO/c1-5-8-14-9-12-7-6-10(2)11(3)13(12)15-4/h5-7,14H,1,8-9H2,2-4H3
InChIKeyGJEAFNSAGOIJJY-UHFFFAOYSA-N
XLogP2.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.59
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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Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-3,4-dimethylphenyl)methyl]prop-2-en-1-amine?
The IUPAC name of N-[(2-methoxy-3,4-dimethylphenyl)methyl]prop-2-en-1-amine (CID 97179144) is N-[(2-methoxy-3,4-dimethylphenyl)methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[(2-methoxy-3,4-dimethylphenyl)methyl]prop-2-en-1-amine?
The canonical SMILES for N-[(2-methoxy-3,4-dimethylphenyl)methyl]prop-2-en-1-amine is C=CCNCc1ccc(C)c(C)c1OC.
What is the InChIKey of N-[(2-methoxy-3,4-dimethylphenyl)methyl]prop-2-en-1-amine?
The InChIKey is GJEAFNSAGOIJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-5-8-14-9-12-7-6-10(2)11(3)13(12)15-4/h5-7,14H,1,8-9H2,2-4H3.
What are the key properties of N-[(2-methoxy-3,4-dimethylphenyl)methyl]prop-2-en-1-amine?
N-[(2-methoxy-3,4-dimethylphenyl)methyl]prop-2-en-1-amine has a molecular weight of 205.30 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-3,4-dimethylphenyl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 97179144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).