1-(2,3-dimethoxyphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine

C16H24N2O2 — CID 106228264

IUPAC1-(2,3-dimethoxyphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
SMILESC#CC(CCC)NC(CN)c1cccc(OC)c1OC
InChIInChI=1S/C16H24N2O2/c1-5-8-12(6-2)18-14(11-17)13-9-7-10-15(19-3)16(13)20-4/h2,7,9-10,12,14,18H,5,8,11,17H2,1,3-4H3
InChIKeyFGCKVPCVMCXSTK-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.10
Rot. Bonds8

About 1-(2,3-dimethoxyphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine

1-(2,3-dimethoxyphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine (PubChem CID 106228264) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-(2,3-dimethoxyphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine.

Molecular Properties

Compound Name1-(2,3-dimethoxyphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
PubChem CID106228264
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-(2,3-dimethoxyphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
SMILESC#CC(CCC)NC(CN)c1cccc(OC)c1OC
InChIInChI=1S/C16H24N2O2/c1-5-8-12(6-2)18-14(11-17)13-9-7-10-15(19-3)16(13)20-4/h2,7,9-10,12,14,18H,5,8,11,17H2,1,3-4H3
InChIKeyFGCKVPCVMCXSTK-UHFFFAOYSA-N
XLogP2.10
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzofuran-3-yl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228522
1-(2-bromo-5-fluorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 114161092
1-(5-fluoro-2-methylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228115
N-hex-1-yn-3-yl-1-(4-methyl-3-pyridinyl)ethane-1,2-diamine
CID 114161073
1-(2,3-dimethoxyphenyl)-N-methylpentan-1-amine
CID 105125537
1-(5-bromo-2-chlorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228356
1-(2-methoxyphenyl)-N-prop-2-ynylethane-1,2-diamine
CID 65380773
N-(4-chlorophenyl)-1-(2,3-dimethoxyphenyl)ethane-1,2-diamine
CID 65384896
1-(4-bromo-2-chlorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228095
1-(2,3-dimethoxyphenyl)-2-methylpentan-1-amine
CID 114013501
(1S)-1-(2,3-dimethoxyphenyl)ethane-1,2-diamine
CID 55278892
N-[1-(2-ethoxyphenyl)ethyl]hex-1-yn-3-amine
CID 106226015

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethoxyphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine?
The IUPAC name of 1-(2,3-dimethoxyphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine (CID 106228264) is 1-(2,3-dimethoxyphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine.
What is the SMILES notation for 1-(2,3-dimethoxyphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine?
The canonical SMILES for 1-(2,3-dimethoxyphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine is C#CC(CCC)NC(CN)c1cccc(OC)c1OC.
What is the InChIKey of 1-(2,3-dimethoxyphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine?
The InChIKey is FGCKVPCVMCXSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-5-8-12(6-2)18-14(11-17)13-9-7-10-15(19-3)16(13)20-4/h2,7,9-10,12,14,18H,5,8,11,17H2,1,3-4H3.
What are the key properties of 1-(2,3-dimethoxyphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine?
1-(2,3-dimethoxyphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine has a molecular weight of 276.38 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethoxyphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine is sourced from PubChem (CID 106228264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).