N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-en-1-amine

C13H19NO3 — CID 4719130

IUPACN-[(3,4,5-trimethoxyphenyl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C13H19NO3/c1-5-6-14-9-10-7-11(15-2)13(17-4)12(8-10)16-3/h5,7-8,14H,1,6,9H2,2-4H3
InChIKeyQPCCNXISNYIUGC-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.99
Rot. Bonds7

About N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-en-1-amine

N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-en-1-amine (PubChem CID 4719130) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[(3,4,5-trimethoxyphenyl)methyl]prop-2-en-1-amine
PubChem CID4719130
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC NameN-[(3,4,5-trimethoxyphenyl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C13H19NO3/c1-5-6-14-9-10-7-11(15-2)13(17-4)12(8-10)16-3/h5,7-8,14H,1,6,9H2,2-4H3
InChIKeyQPCCNXISNYIUGC-UHFFFAOYSA-N
XLogP1.99
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(prop-2-enylamino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 78912271
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride
CID 17291767
N-[(3,5-dimethoxy-4-prop-2-enoxyphenyl)methyl]ethanamine
CID 60888312
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-en-1-amine
CID 115572023
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17291731
N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17293493
N-methyl-1-(3,4,5-trimethoxyphenyl)methanamine
CID 521855
3-[(3,4,5-trimethoxyphenyl)methylamino]propane-1-sulfonic acid
CID 11244091
N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride
CID 6461052
(E)-N-[(3,4,5-trimethoxyphenyl)methyl]pent-3-en-1-amine
CID 115629149
N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]prop-2-en-1-amine
CID 6501945
1-pyridin-4-yl-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine chloride
CID 53351776

Frequently Asked Questions

What is the IUPAC name of N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-en-1-amine?
The IUPAC name of N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-en-1-amine (CID 4719130) is N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-en-1-amine?
The canonical SMILES for N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-en-1-amine is C=CCNCc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-en-1-amine?
The InChIKey is QPCCNXISNYIUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-5-6-14-9-10-7-11(15-2)13(17-4)12(8-10)16-3/h5,7-8,14H,1,6,9H2,2-4H3.
What are the key properties of N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-en-1-amine?
N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-en-1-amine has a molecular weight of 237.30 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 4719130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).