4-ethynyl-1-N-(2-methoxyethyl)benzene-1,2-diamine

C11H14N2O — CID 167010027

IUPAC4-ethynyl-1-N-(2-methoxyethyl)benzene-1,2-diamine
SMILESC#Cc1ccc(NCCOC)c(N)c1
InChIInChI=1S/C11H14N2O/c1-3-9-4-5-11(10(12)8-9)13-6-7-14-2/h1,4-5,8,13H,6-7,12H2,2H3
InChIKeyCRIOVGVGUVXWJU-UHFFFAOYSA-N
MW190.25 g/mol
LogP1.31
Rot. Bonds4

About 4-ethynyl-1-N-(2-methoxyethyl)benzene-1,2-diamine

4-ethynyl-1-N-(2-methoxyethyl)benzene-1,2-diamine (PubChem CID 167010027) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 4-ethynyl-1-N-(2-methoxyethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-ethynyl-1-N-(2-methoxyethyl)benzene-1,2-diamine
PubChem CID167010027
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name4-ethynyl-1-N-(2-methoxyethyl)benzene-1,2-diamine
SMILESC#Cc1ccc(NCCOC)c(N)c1
InChIInChI=1S/C11H14N2O/c1-3-9-4-5-11(10(12)8-9)13-6-7-14-2/h1,4-5,8,13H,6-7,12H2,2H3
InChIKeyCRIOVGVGUVXWJU-UHFFFAOYSA-N
XLogP1.31
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(3-methoxypropylamino)benzonitrile
CID 43518151
3-amino-4-(2-methoxyethylamino)-N,N-dimethylbenzenesulfonamide
CID 43162681
1-N-(2-methoxyethyl)-4-propan-2-ylsulfonylbenzene-1,2-diamine
CID 68870804
2-chloro-1-N-(2-methoxyethyl)benzene-1,4-diamine;hydrochloride
CID 19807713
2-N-(2-methoxyethyl)-4-phenylbenzene-1,2-diamine
CID 169488583
1-(2-amino-4-methoxyanilino)-4-methoxy-2-methylbutan-2-ol
CID 114164064
1-N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-methoxybenzene-1,2-diamine
CID 114126972
5-amino-2-(2-methoxyethylamino)benzoic acid
CID 60988686
1-N-(2-methoxyethyl)-4-methylbenzene-1,3-diamine
CID 62911609
3-amino-4-[2-(2-hydroxyethoxy)ethylamino]-N-methylbenzamide
CID 82989279
2-(aminomethyl)-4-bromo-N-(2-methoxyethyl)aniline
CID 114889645
3-amino-4-[2-(2-amino-2-oxoethoxy)ethylamino]-N-methylbenzamide
CID 106234375

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-N-(2-methoxyethyl)benzene-1,2-diamine?
The IUPAC name of 4-ethynyl-1-N-(2-methoxyethyl)benzene-1,2-diamine (CID 167010027) is 4-ethynyl-1-N-(2-methoxyethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-ethynyl-1-N-(2-methoxyethyl)benzene-1,2-diamine?
The canonical SMILES for 4-ethynyl-1-N-(2-methoxyethyl)benzene-1,2-diamine is C#Cc1ccc(NCCOC)c(N)c1.
What is the InChIKey of 4-ethynyl-1-N-(2-methoxyethyl)benzene-1,2-diamine?
The InChIKey is CRIOVGVGUVXWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O/c1-3-9-4-5-11(10(12)8-9)13-6-7-14-2/h1,4-5,8,13H,6-7,12H2,2H3.
What are the key properties of 4-ethynyl-1-N-(2-methoxyethyl)benzene-1,2-diamine?
4-ethynyl-1-N-(2-methoxyethyl)benzene-1,2-diamine has a molecular weight of 190.25 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-N-(2-methoxyethyl)benzene-1,2-diamine is sourced from PubChem (CID 167010027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).