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

C14H19NO3 — CID 115866344

IUPACN-[(2,3,4-trimethoxyphenyl)methyl]but-2-yn-1-amine
SMILESCC#CCNCc1ccc(OC)c(OC)c1OC
InChIInChI=1S/C14H19NO3/c1-5-6-9-15-10-11-7-8-12(16-2)14(18-4)13(11)17-3/h7-8,15H,9-10H2,1-4H3
InChIKeyZHSGEKNIPCRKRQ-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.83
Rot. Bonds6

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

N-[(2,3,4-trimethoxyphenyl)methyl]but-2-yn-1-amine (PubChem CID 115866344) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-[(2,3,4-trimethoxyphenyl)methyl]but-2-yn-1-amine.

Molecular Properties

Compound NameN-[(2,3,4-trimethoxyphenyl)methyl]but-2-yn-1-amine
PubChem CID115866344
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC NameN-[(2,3,4-trimethoxyphenyl)methyl]but-2-yn-1-amine
SMILESCC#CCNCc1ccc(OC)c(OC)c1OC
InChIInChI=1S/C14H19NO3/c1-5-6-9-15-10-11-7-8-12(16-2)14(18-4)13(11)17-3/h7-8,15H,9-10H2,1-4H3
InChIKeyZHSGEKNIPCRKRQ-UHFFFAOYSA-N
XLogP1.83
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2,3,4-trimethoxyphenyl)methylamino]acetonitrile
CID 139371375
N'-[(2,3,4-trimethoxyphenyl)methyl]-N-[2-[(2,3,4-trimethoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;trihydrochloride
CID 139593123
2-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
CID 4719122
N,N-dimethyl-2-[(2,3,4-trimethoxyphenyl)methylamino]acetamide
CID 43214462
1-(3,4-dimethoxyphenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine;hydrochloride
CID 47008110
1-(4-chlorophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 52526472
N'-[(2,3,4-trimethoxyphenyl)methyl]butane-1,4-diamine
CID 60895231
2-[(2,4-dimethoxy-3-methylphenyl)methylamino]acetonitrile
CID 115131002
2,2,3-trimethyl-N-[(2,3,4-trimethoxyphenyl)methyl]butan-1-amine
CID 102610003
2-ethoxy-2-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
CID 114941178
N-[(3,5-dimethoxyphenyl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine;hydrochloride
CID 47052559
3,5-dimethyl-N-[(2,3,4-trimethoxyphenyl)methyl]aniline
CID 775203

Frequently Asked Questions

What is the IUPAC name of N-[(2,3,4-trimethoxyphenyl)methyl]but-2-yn-1-amine?
The IUPAC name of N-[(2,3,4-trimethoxyphenyl)methyl]but-2-yn-1-amine (CID 115866344) is N-[(2,3,4-trimethoxyphenyl)methyl]but-2-yn-1-amine.
What is the SMILES notation for N-[(2,3,4-trimethoxyphenyl)methyl]but-2-yn-1-amine?
The canonical SMILES for N-[(2,3,4-trimethoxyphenyl)methyl]but-2-yn-1-amine is CC#CCNCc1ccc(OC)c(OC)c1OC.
What is the InChIKey of N-[(2,3,4-trimethoxyphenyl)methyl]but-2-yn-1-amine?
The InChIKey is ZHSGEKNIPCRKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-5-6-9-15-10-11-7-8-12(16-2)14(18-4)13(11)17-3/h7-8,15H,9-10H2,1-4H3.
What are the key properties of N-[(2,3,4-trimethoxyphenyl)methyl]but-2-yn-1-amine?
N-[(2,3,4-trimethoxyphenyl)methyl]but-2-yn-1-amine has a molecular weight of 249.31 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3,4-trimethoxyphenyl)methyl]but-2-yn-1-amine is sourced from PubChem (CID 115866344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).