N-[(2,4-dimethoxyphenyl)methyl]prop-2-en-1-amine

C12H17NO2 — CID 4722371

IUPACN-[(2,4-dimethoxyphenyl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1ccc(OC)cc1OC
InChIInChI=1S/C12H17NO2/c1-4-7-13-9-10-5-6-11(14-2)8-12(10)15-3/h4-6,8,13H,1,7,9H2,2-3H3
InChIKeyGFLKUBJAIXJLMS-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.98
Rot. Bonds6

About N-[(2,4-dimethoxyphenyl)methyl]prop-2-en-1-amine

N-[(2,4-dimethoxyphenyl)methyl]prop-2-en-1-amine (PubChem CID 4722371) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]prop-2-en-1-amine
PubChem CID4722371
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1ccc(OC)cc1OC
InChIInChI=1S/C12H17NO2/c1-4-7-13-9-10-5-6-11(14-2)8-12(10)15-3/h4-6,8,13H,1,7,9H2,2-3H3
InChIKeyGFLKUBJAIXJLMS-UHFFFAOYSA-N
XLogP1.98
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-[(2-methoxyphenyl)methyl]prop-2-en-1-amine
CID 4722320
N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride
CID 6461052
2-[(2,4-dimethoxyphenyl)methylamino]ethanethiol
CID 115223928
methyl (E)-4-[(2,4-dimethoxyphenyl)methylamino]-2-methylbut-2-enoate
CID 103230468
N-[(2,4-dimethoxyphenyl)methyl]heptan-1-amine
CID 4719115
N-[(2,4-dimethoxyphenyl)methyl]hexan-1-amine
CID 4722370
2-[[(2,4-dimethoxyphenyl)methylamino]methyl]phenol
CID 62732592
1-(2,4-dimethoxyphenyl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine;hydrochloride
CID 47020695
N-[(2,4-dimethoxyphenyl)methyl]prop-2-yn-1-amine;ethane
CID 171535788
2-[2-(ethylaminomethyl)-5-methoxyphenoxy]-N-prop-2-enylacetamide
CID 61269643
N-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-en-1-amine
CID 84745947
(2R)-1-(azocan-1-yl)-3-[5-methoxy-2-[(prop-2-enylamino)methyl]phenoxy]propan-2-ol
CID 42453450

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]prop-2-en-1-amine?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]prop-2-en-1-amine (CID 4722371) is N-[(2,4-dimethoxyphenyl)methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]prop-2-en-1-amine?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]prop-2-en-1-amine is C=CCNCc1ccc(OC)cc1OC.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]prop-2-en-1-amine?
The InChIKey is GFLKUBJAIXJLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-4-7-13-9-10-5-6-11(14-2)8-12(10)15-3/h4-6,8,13H,1,7,9H2,2-3H3.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]prop-2-en-1-amine?
N-[(2,4-dimethoxyphenyl)methyl]prop-2-en-1-amine has a molecular weight of 207.27 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 4722371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).