3-[(S)-amino(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride

C12H15ClN2O2 — CID 171254966

IUPAC3-[(S)-amino(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride
SMILESCOc1cc(C#N)cc([C@@H](N)C2CC2)c1O.Cl
InChIInChI=1S/C12H14N2O2.ClH/c1-16-10-5-7(6-13)4-9(12(10)15)11(14)8-2-3-8;/h4-5,8,11,15H,2-3,14H2,1H3;1H/t11-;/m0./s1
InChIKeyJINRGQWASIZIRZ-MERQFXBCSA-N
MW254.72 g/mol
LogP2.10
Rot. Bonds3

About 3-[(S)-amino(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride

3-[(S)-amino(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride (PubChem CID 171254966) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 3-[(S)-amino(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[(S)-amino(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride
PubChem CID171254966
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name3-[(S)-amino(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride
SMILESCOc1cc(C#N)cc([C@@H](N)C2CC2)c1O.Cl
InChIInChI=1S/C12H14N2O2.ClH/c1-16-10-5-7(6-13)4-9(12(10)15)11(14)8-2-3-8;/h4-5,8,11,15H,2-3,14H2,1H3;1H/t11-;/m0./s1
InChIKeyJINRGQWASIZIRZ-MERQFXBCSA-N
XLogP2.10
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[(S)-amino(cyclopentyl)methyl]-4-hydroxy-5-methoxybenzonitrile
CID 171254969
3-[(1R)-1-amino-2-cyclopropylethyl]-4-hydroxy-5-methoxybenzonitrile
CID 171258326
3-(1-aminoethyl)-4-hydroxy-5-methoxybenzonitrile
CID 117282953
3-[(1S)-1-aminopropyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride
CID 171254947
3-[(R)-amino(cyclopropyl)methyl]-5-bromo-4-hydroxybenzonitrile
CID 131382433
3-[(S)-amino(cyclopropyl)methyl]-5-bromo-4-hydroxybenzonitrile
CID 131336404
3-(5-cyano-2-hydroxy-3-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117406906
3-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxy-5-methoxybenzonitrile
CID 171299088
3-(3-amino-1,2-dihydroxypropyl)-4-hydroxy-5-methoxybenzonitrile
CID 170828703
2-[(R)-amino(cyclohexyl)methyl]-4-bromo-6-methoxyphenol
CID 171212893
3-[(R)-amino(cyclohexyl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
CID 171257806
3-[(R)-amino(cyclohexyl)methyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
CID 171257762

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-amino(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride?
The IUPAC name of 3-[(S)-amino(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride (CID 171254966) is 3-[(S)-amino(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride.
What is the SMILES notation for 3-[(S)-amino(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride?
The canonical SMILES for 3-[(S)-amino(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride is COc1cc(C#N)cc([C@@H](N)C2CC2)c1O.Cl.
What is the InChIKey of 3-[(S)-amino(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride?
The InChIKey is JINRGQWASIZIRZ-MERQFXBCSA-N. The full InChI is InChI=1S/C12H14N2O2.ClH/c1-16-10-5-7(6-13)4-9(12(10)15)11(14)8-2-3-8;/h4-5,8,11,15H,2-3,14H2,1H3;1H/t11-;/m0./s1.
What are the key properties of 3-[(S)-amino(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride?
3-[(S)-amino(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride has a molecular weight of 254.72 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-amino(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride is sourced from PubChem (CID 171254966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).