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

C15H23NO3 — CID 103605632

IUPAC3-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]but-2-en-1-amine
SMILESCOc1cc(OC)c(OC)cc1CNCC=C(C)C
InChIInChI=1S/C15H23NO3/c1-11(2)6-7-16-10-12-8-14(18-4)15(19-5)9-13(12)17-3/h6,8-9,16H,7,10H2,1-5H3
InChIKeyDTHXRCCBUCOQLY-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.77
Rot. Bonds7

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

3-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]but-2-en-1-amine (PubChem CID 103605632) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 3-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]but-2-en-1-amine.

Molecular Properties

Compound Name3-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]but-2-en-1-amine
PubChem CID103605632
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name3-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]but-2-en-1-amine
SMILESCOc1cc(OC)c(OC)cc1CNCC=C(C)C
InChIInChI=1S/C15H23NO3/c1-11(2)6-7-16-10-12-8-14(18-4)15(19-5)9-13(12)17-3/h6,8-9,16H,7,10H2,1-5H3
InChIKeyDTHXRCCBUCOQLY-UHFFFAOYSA-N
XLogP2.77
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.77
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-[(2,4,5-trimethoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride
CID 6461052
(2S)-1-[(2,4,5-trimethoxyphenyl)methylamino]propan-2-ol
CID 51434639
N-[(2-bromo-5-methoxyphenyl)methyl]-3-methylbut-2-en-1-amine
CID 103527878
N-methyl-N'-[(2,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine
CID 113405170
2-[(2,4,5-trimethoxyphenyl)methylamino]acetamide
CID 16773062
1-cyclobutyl-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine
CID 43298524
1-cyclopentyl-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine
CID 43317257
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbut-2-en-1-amine
CID 103527776
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbut-2-en-1-amine
CID 103528019
N-[(2,4,5-trimethoxyphenyl)methyl]butan-1-amine
CID 4719013
1-[2-[(2,4,5-trimethoxyphenyl)methylamino]ethylamino]propan-2-ol
CID 4721310
N-[(2-methoxy-5-methylphenyl)methyl]-1-(2,4,5-trimethoxyphenyl)methanamine
CID 46823346

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]but-2-en-1-amine?
The IUPAC name of 3-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]but-2-en-1-amine (CID 103605632) is 3-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]but-2-en-1-amine.
What is the SMILES notation for 3-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]but-2-en-1-amine?
The canonical SMILES for 3-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]but-2-en-1-amine is COc1cc(OC)c(OC)cc1CNCC=C(C)C.
What is the InChIKey of 3-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]but-2-en-1-amine?
The InChIKey is DTHXRCCBUCOQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-11(2)6-7-16-10-12-8-14(18-4)15(19-5)9-13(12)17-3/h6,8-9,16H,7,10H2,1-5H3.
What are the key properties of 3-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]but-2-en-1-amine?
3-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]but-2-en-1-amine has a molecular weight of 265.35 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]but-2-en-1-amine is sourced from PubChem (CID 103605632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).