N-but-3-yn-2-yl-1-(2,4,6-trimethoxyphenyl)ethane-1,2-diamine

C15H22N2O3 — CID 114415989

IUPACN-but-3-yn-2-yl-1-(2,4,6-trimethoxyphenyl)ethane-1,2-diamine
SMILESC#CC(C)NC(CN)c1c(OC)cc(OC)cc1OC
InChIInChI=1S/C15H22N2O3/c1-6-10(2)17-12(9-16)15-13(19-4)7-11(18-3)8-14(15)20-5/h1,7-8,10,12,17H,9,16H2,2-5H3
InChIKeyAOUDQZHHCNITSU-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.32
Rot. Bonds7

About N-but-3-yn-2-yl-1-(2,4,6-trimethoxyphenyl)ethane-1,2-diamine

N-but-3-yn-2-yl-1-(2,4,6-trimethoxyphenyl)ethane-1,2-diamine (PubChem CID 114415989) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is N-but-3-yn-2-yl-1-(2,4,6-trimethoxyphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-but-3-yn-2-yl-1-(2,4,6-trimethoxyphenyl)ethane-1,2-diamine
PubChem CID114415989
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC NameN-but-3-yn-2-yl-1-(2,4,6-trimethoxyphenyl)ethane-1,2-diamine
SMILESC#CC(C)NC(CN)c1c(OC)cc(OC)cc1OC
InChIInChI=1S/C15H22N2O3/c1-6-10(2)17-12(9-16)15-13(19-4)7-11(18-3)8-14(15)20-5/h1,7-8,10,12,17H,9,16H2,2-5H3
InChIKeyAOUDQZHHCNITSU-UHFFFAOYSA-N
XLogP1.32
TPSA65.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-1-(2,4,6-trimethoxyphenyl)ethane-1,2-diamine
CID 65384159
1-(2,4-dimethoxyphenyl)-N-prop-2-ynylethane-1,2-diamine
CID 65381166
2-methyl-1-(2,4,6-trimethoxyphenyl)propane-1,3-diamine
CID 116933123
(1S)-1-(2,4,6-trimethoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171201024
N,N'-dimethyl-1-(2,4,6-trimethoxyphenyl)propane-1,3-diamine
CID 116948588
N-but-3-yn-2-yl-1-(2,5-dimethylthiophen-3-yl)ethane-1,2-diamine
CID 114415852
N-but-3-yn-2-yl-1-pyrimidin-4-ylethane-1,2-diamine
CID 114416155
N,3-dimethyl-1-(2,4,6-trimethoxyphenyl)pentan-1-amine
CID 114874234
3-[[2-amino-1-(2,4-dimethoxyphenyl)ethyl]amino]butan-1-ol
CID 83176320
2-(1-chloropropan-2-yl)-1,3,5-trimethoxybenzene
CID 168916552
N-methyl-1-(2,4,6-trimethoxyphenyl)ethanamine
CID 43483000
N-but-3-yn-2-yl-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethane-1,2-diamine
CID 114416097

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-1-(2,4,6-trimethoxyphenyl)ethane-1,2-diamine?
The IUPAC name of N-but-3-yn-2-yl-1-(2,4,6-trimethoxyphenyl)ethane-1,2-diamine (CID 114415989) is N-but-3-yn-2-yl-1-(2,4,6-trimethoxyphenyl)ethane-1,2-diamine.
What is the SMILES notation for N-but-3-yn-2-yl-1-(2,4,6-trimethoxyphenyl)ethane-1,2-diamine?
The canonical SMILES for N-but-3-yn-2-yl-1-(2,4,6-trimethoxyphenyl)ethane-1,2-diamine is C#CC(C)NC(CN)c1c(OC)cc(OC)cc1OC.
What is the InChIKey of N-but-3-yn-2-yl-1-(2,4,6-trimethoxyphenyl)ethane-1,2-diamine?
The InChIKey is AOUDQZHHCNITSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-6-10(2)17-12(9-16)15-13(19-4)7-11(18-3)8-14(15)20-5/h1,7-8,10,12,17H,9,16H2,2-5H3.
What are the key properties of N-but-3-yn-2-yl-1-(2,4,6-trimethoxyphenyl)ethane-1,2-diamine?
N-but-3-yn-2-yl-1-(2,4,6-trimethoxyphenyl)ethane-1,2-diamine has a molecular weight of 278.35 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-1-(2,4,6-trimethoxyphenyl)ethane-1,2-diamine is sourced from PubChem (CID 114415989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).