3-(4-ethoxyphenyl)prop-2-yn-1-amine;hydrochloride

C11H14ClNO — CID 75480678

IUPAC3-(4-ethoxyphenyl)prop-2-yn-1-amine;hydrochloride
SMILESCCOc1ccc(C#CCN)cc1.Cl
InChIInChI=1S/C11H13NO.ClH/c1-2-13-11-7-5-10(6-8-11)4-3-9-12;/h5-8H,2,9,12H2,1H3;1H
InChIKeyBMLFWTWLZSNOMS-UHFFFAOYSA-N
MW211.69 g/mol
LogP1.82
Rot. Bonds2

About 3-(4-ethoxyphenyl)prop-2-yn-1-amine;hydrochloride

3-(4-ethoxyphenyl)prop-2-yn-1-amine;hydrochloride (PubChem CID 75480678) has the molecular formula C11H14ClNO and a molecular weight of 211.69 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)prop-2-yn-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)prop-2-yn-1-amine;hydrochloride
PubChem CID75480678
Molecular FormulaC11H14ClNO
Molecular Weight211.69 g/mol
Exact Mass211.08
IUPAC Name3-(4-ethoxyphenyl)prop-2-yn-1-amine;hydrochloride
SMILESCCOc1ccc(C#CCN)cc1.Cl
InChIInChI=1S/C11H13NO.ClH/c1-2-13-11-7-5-10(6-8-11)4-3-9-12;/h5-8H,2,9,12H2,1H3;1H
InChIKeyBMLFWTWLZSNOMS-UHFFFAOYSA-N
XLogP1.82
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.69
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-ethylsulfonylpropoxy)phenyl]prop-2-yn-1-amine
CID 65095768
3-[4-(4-methylpentoxy)phenyl]prop-2-yn-1-amine
CID 83162144
1-ethoxy-4-[2-(4-fluorophenyl)ethynyl]benzene
CID 14744785
3-[4-[(4-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 63649226
3-(4-chlorophenyl)prop-2-yn-1-amine;hydrochloride
CID 155294566
3-[4-[2-(3,3-dimethylbutoxy)ethoxy]phenyl]prop-2-yn-1-amine
CID 66227177
2-[2-[4-(3-aminoprop-1-ynyl)phenoxy]ethylsulfanyl]ethanol
CID 54970369
3-[4-(2-cyclobutyloxyethoxy)phenyl]prop-2-yn-1-amine
CID 62140094
4-(4-ethoxyphenyl)-1-phenylbut-3-yn-1-one
CID 141403546
3-[4-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]prop-2-yn-1-amine
CID 82955918
S-(4-ethoxyphenyl)thiohydroxylamine
CID 117033765
1-[2-[4-(3-aminoprop-1-ynyl)phenoxy]ethyl-methylamino]-2-methylpropan-2-ol
CID 79389368

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)prop-2-yn-1-amine;hydrochloride?
The IUPAC name of 3-(4-ethoxyphenyl)prop-2-yn-1-amine;hydrochloride (CID 75480678) is 3-(4-ethoxyphenyl)prop-2-yn-1-amine;hydrochloride.
What is the SMILES notation for 3-(4-ethoxyphenyl)prop-2-yn-1-amine;hydrochloride?
The canonical SMILES for 3-(4-ethoxyphenyl)prop-2-yn-1-amine;hydrochloride is CCOc1ccc(C#CCN)cc1.Cl.
What is the InChIKey of 3-(4-ethoxyphenyl)prop-2-yn-1-amine;hydrochloride?
The InChIKey is BMLFWTWLZSNOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO.ClH/c1-2-13-11-7-5-10(6-8-11)4-3-9-12;/h5-8H,2,9,12H2,1H3;1H.
What are the key properties of 3-(4-ethoxyphenyl)prop-2-yn-1-amine;hydrochloride?
3-(4-ethoxyphenyl)prop-2-yn-1-amine;hydrochloride has a molecular weight of 211.69 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)prop-2-yn-1-amine;hydrochloride is sourced from PubChem (CID 75480678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).