3-(1-aminoethyl)-4-hydroxy-5-methoxybenzonitrile

C10H12N2O2 — CID 117282953

IUPAC3-(1-aminoethyl)-4-hydroxy-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(C(C)N)c1O
InChIInChI=1S/C10H12N2O2/c1-6(12)8-3-7(5-11)4-9(14-2)10(8)13/h3-4,6,13H,12H2,1-2H3
InChIKeyHQWUUTRTPLYPCS-UHFFFAOYSA-N
MW192.22 g/mol
LogP1.29
Rot. Bonds2

About 3-(1-aminoethyl)-4-hydroxy-5-methoxybenzonitrile

3-(1-aminoethyl)-4-hydroxy-5-methoxybenzonitrile (PubChem CID 117282953) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is 3-(1-aminoethyl)-4-hydroxy-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-(1-aminoethyl)-4-hydroxy-5-methoxybenzonitrile
PubChem CID117282953
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name3-(1-aminoethyl)-4-hydroxy-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(C(C)N)c1O
InChIInChI=1S/C10H12N2O2/c1-6(12)8-3-7(5-11)4-9(14-2)10(8)13/h3-4,6,13H,12H2,1-2H3
InChIKeyHQWUUTRTPLYPCS-UHFFFAOYSA-N
XLogP1.29
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 51.29
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-[(1S)-1-aminopropyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride
CID 171254947
2-(5-cyano-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 117315216
3-[(S)-amino(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride
CID 171254966
3-[(S)-amino(cyclopentyl)methyl]-4-hydroxy-5-methoxybenzonitrile
CID 171254969
3-(3-amino-1,2-dihydroxypropyl)-4-hydroxy-5-methoxybenzonitrile
CID 170828703
3-[(1R)-1-amino-2-cyclopropylethyl]-4-hydroxy-5-methoxybenzonitrile
CID 171258326
4-[(1R)-1-aminoethyl]-3-methoxybenzonitrile
CID 130815780
4-(1-aminoethyl)-3-methoxybenzonitrile
CID 130000093
3-(4-amino-1,2-dihydroxybutyl)-4-hydroxy-5-methoxybenzonitrile
CID 171881939
3-(4-bromo-1,2-dihydroxybutyl)-4-hydroxy-5-methoxybenzonitrile
CID 171892691
3-(1-hydroxypropan-2-yl)-4,5-dimethoxybenzonitrile
CID 117315562
3-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxy-5-methoxybenzonitrile
CID 171299088

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethyl)-4-hydroxy-5-methoxybenzonitrile?
The IUPAC name of 3-(1-aminoethyl)-4-hydroxy-5-methoxybenzonitrile (CID 117282953) is 3-(1-aminoethyl)-4-hydroxy-5-methoxybenzonitrile.
What is the SMILES notation for 3-(1-aminoethyl)-4-hydroxy-5-methoxybenzonitrile?
The canonical SMILES for 3-(1-aminoethyl)-4-hydroxy-5-methoxybenzonitrile is COc1cc(C#N)cc(C(C)N)c1O.
What is the InChIKey of 3-(1-aminoethyl)-4-hydroxy-5-methoxybenzonitrile?
The InChIKey is HQWUUTRTPLYPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2/c1-6(12)8-3-7(5-11)4-9(14-2)10(8)13/h3-4,6,13H,12H2,1-2H3.
What are the key properties of 3-(1-aminoethyl)-4-hydroxy-5-methoxybenzonitrile?
3-(1-aminoethyl)-4-hydroxy-5-methoxybenzonitrile has a molecular weight of 192.22 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethyl)-4-hydroxy-5-methoxybenzonitrile is sourced from PubChem (CID 117282953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).