methyl 4-[(prop-2-ynylamino)methyl]benzoate;hydrochloride

C12H14ClNO2 — CID 170912293

IUPACmethyl 4-[(prop-2-ynylamino)methyl]benzoate;hydrochloride
SMILESC#CCNCc1ccc(C(=O)OC)cc1.Cl
InChIInChI=1S/C12H13NO2.ClH/c1-3-8-13-9-10-4-6-11(7-5-10)12(14)15-2;/h1,4-7,13H,8-9H2,2H3;1H
InChIKeyQAKHHDHAPVNYLR-UHFFFAOYSA-N
MW239.70 g/mol
LogP1.62
Rot. Bonds4

About methyl 4-[(prop-2-ynylamino)methyl]benzoate;hydrochloride

methyl 4-[(prop-2-ynylamino)methyl]benzoate;hydrochloride (PubChem CID 170912293) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is methyl 4-[(prop-2-ynylamino)methyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[(prop-2-ynylamino)methyl]benzoate;hydrochloride
PubChem CID170912293
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Namemethyl 4-[(prop-2-ynylamino)methyl]benzoate;hydrochloride
SMILESC#CCNCc1ccc(C(=O)OC)cc1.Cl
InChIInChI=1S/C12H13NO2.ClH/c1-3-8-13-9-10-4-6-11(7-5-10)12(14)15-2;/h1,4-7,13H,8-9H2,2H3;1H
InChIKeyQAKHHDHAPVNYLR-UHFFFAOYSA-N
XLogP1.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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CID 144842755
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methyl 4-[(2-cyanoethylamino)methyl]benzoate
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methyl 4-[(2-cyclopropylpropylamino)methyl]benzoate
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methyl 4-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]benzoate
CID 105415759
methyl 4-[[(1-methylcyclopropyl)methylamino]methyl]benzoate
CID 103923526
4-[(4-methoxycarbonylphenyl)methylamino]butanoic acid
CID 60782858
methyl 4-[(2-ethylsulfonylethylamino)methyl]benzoate
CID 113245478
methyl 4-[(2,2-dimethylhydrazinyl)methyl]benzoate
CID 83006457
methyl 4-[(naphthalen-2-ylmethylamino)methyl]benzoate
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methyl 4-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]benzoate
CID 103920556

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(prop-2-ynylamino)methyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[(prop-2-ynylamino)methyl]benzoate;hydrochloride (CID 170912293) is methyl 4-[(prop-2-ynylamino)methyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[(prop-2-ynylamino)methyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[(prop-2-ynylamino)methyl]benzoate;hydrochloride is C#CCNCc1ccc(C(=O)OC)cc1.Cl.
What is the InChIKey of methyl 4-[(prop-2-ynylamino)methyl]benzoate;hydrochloride?
The InChIKey is QAKHHDHAPVNYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2.ClH/c1-3-8-13-9-10-4-6-11(7-5-10)12(14)15-2;/h1,4-7,13H,8-9H2,2H3;1H.
What are the key properties of methyl 4-[(prop-2-ynylamino)methyl]benzoate;hydrochloride?
methyl 4-[(prop-2-ynylamino)methyl]benzoate;hydrochloride has a molecular weight of 239.70 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(prop-2-ynylamino)methyl]benzoate;hydrochloride is sourced from PubChem (CID 170912293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).