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

C13H20ClNO3 — CID 6461052

IUPACN-[(2,4,5-trimethoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride
SMILESC=CCNCc1cc(OC)c(OC)cc1OC.Cl
InChIInChI=1S/C13H19NO3.ClH/c1-5-6-14-9-10-7-12(16-3)13(17-4)8-11(10)15-2;/h5,7-8,14H,1,6,9H2,2-4H3;1H
InChIKeyZAZMIAGGEIZVPE-UHFFFAOYSA-N
MW273.76 g/mol
LogP2.41
Rot. Bonds7

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

N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride (PubChem CID 6461052) has the molecular formula C13H20ClNO3 and a molecular weight of 273.76 g/mol. Its IUPAC name is N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(2,4,5-trimethoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride
PubChem CID6461052
Molecular FormulaC13H20ClNO3
Molecular Weight273.76 g/mol
Exact Mass273.11
IUPAC NameN-[(2,4,5-trimethoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride
SMILESC=CCNCc1cc(OC)c(OC)cc1OC.Cl
InChIInChI=1S/C13H19NO3.ClH/c1-5-6-14-9-10-7-12(16-3)13(17-4)8-11(10)15-2;/h5,7-8,14H,1,6,9H2,2-4H3;1H
InChIKeyZAZMIAGGEIZVPE-UHFFFAOYSA-N
XLogP2.41
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 52.41
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

N-[(2,4-dimethoxyphenyl)methyl]prop-2-en-1-amine
CID 4722371
3-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]but-2-en-1-amine
CID 103605632
N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine
CID 66530458
N-[(2-methoxyphenyl)methyl]prop-2-en-1-amine
CID 4722320
N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-en-1-amine
CID 4719130
N-methyl-N'-[(2,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine
CID 113405170
N-[(2-fluoro-3-methoxyphenyl)methyl]prop-2-en-1-amine
CID 104791408
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine
CID 66529157
N-[(2,4,5-trimethoxyphenyl)methyl]butan-1-amine
CID 4719013
(2S)-1-[(2,4,5-trimethoxyphenyl)methylamino]propan-2-ol
CID 51434639
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]prop-2-en-1-amine
CID 66534484
N-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-en-1-amine
CID 84745947

Frequently Asked Questions

What is the IUPAC name of N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride?
The IUPAC name of N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride (CID 6461052) is N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride.
What is the SMILES notation for N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride?
The canonical SMILES for N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride is C=CCNCc1cc(OC)c(OC)cc1OC.Cl.
What is the InChIKey of N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride?
The InChIKey is ZAZMIAGGEIZVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3.ClH/c1-5-6-14-9-10-7-12(16-3)13(17-4)8-11(10)15-2;/h5,7-8,14H,1,6,9H2,2-4H3;1H.
What are the key properties of N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride?
N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride has a molecular weight of 273.76 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 6461052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).