2-[(1S)-1-aminobutyl]-3-hydroxy-4-methoxybenzonitrile

C12H16N2O2 — CID 171255036

IUPAC2-[(1S)-1-aminobutyl]-3-hydroxy-4-methoxybenzonitrile
SMILESCCC[C@H](N)c1c(C#N)ccc(OC)c1O
InChIInChI=1S/C12H16N2O2/c1-3-4-9(14)11-8(7-13)5-6-10(16-2)12(11)15/h5-6,9,15H,3-4,14H2,1-2H3/t9-/m0/s1
InChIKeyNONXROFMGTWWAT-VIFPVBQESA-N
MW220.27 g/mol
LogP2.07
Rot. Bonds4

About 2-[(1S)-1-aminobutyl]-3-hydroxy-4-methoxybenzonitrile

2-[(1S)-1-aminobutyl]-3-hydroxy-4-methoxybenzonitrile (PubChem CID 171255036) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-[(1S)-1-aminobutyl]-3-hydroxy-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-[(1S)-1-aminobutyl]-3-hydroxy-4-methoxybenzonitrile
PubChem CID171255036
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name2-[(1S)-1-aminobutyl]-3-hydroxy-4-methoxybenzonitrile
SMILESCCC[C@H](N)c1c(C#N)ccc(OC)c1O
InChIInChI=1S/C12H16N2O2/c1-3-4-9(14)11-8(7-13)5-6-10(16-2)12(11)15/h5-6,9,15H,3-4,14H2,1-2H3/t9-/m0/s1
InChIKeyNONXROFMGTWWAT-VIFPVBQESA-N
XLogP2.07
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.07
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

2-[(1S)-1-amino-3-hydroxypropyl]-3-hydroxy-4-methoxybenzonitrile
CID 171255019
2-[(1S)-1-amino-2-fluoroethyl]-3-hydroxy-4-methoxybenzonitrile
CID 131455421
ethyl (3S)-3-amino-3-(6-cyano-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171258396
methyl (2S)-2-amino-2-(6-cyano-2-hydroxy-3-methoxyphenyl)acetate;hydrochloride
CID 171258349
2-[(S)-amino(cyclohexyl)methyl]-3-hydroxy-4-methoxybenzonitrile
CID 171255026
2-[(S)-amino(thiophen-2-yl)methyl]-3-hydroxy-4-methoxybenzonitrile
CID 171258373
2-[(1R)-1-aminobutyl]-6-methoxyphenol
CID 171212277
(1R)-1-(2,6-difluoro-3-methoxyphenyl)butan-1-amine
CID 171215725
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-hydroxy-4-methoxybenzonitrile
CID 171255034
3-bromo-2-[(1S)-1,3-diaminopropyl]-6-methoxyphenol
CID 171254249
(1S)-1-(2,6-difluoro-3-methoxyphenyl)butan-1-amine;hydrochloride
CID 171235359
3-[(1R)-1-aminobutyl]-2-hydroxybenzonitrile
CID 55262996

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminobutyl]-3-hydroxy-4-methoxybenzonitrile?
The IUPAC name of 2-[(1S)-1-aminobutyl]-3-hydroxy-4-methoxybenzonitrile (CID 171255036) is 2-[(1S)-1-aminobutyl]-3-hydroxy-4-methoxybenzonitrile.
What is the SMILES notation for 2-[(1S)-1-aminobutyl]-3-hydroxy-4-methoxybenzonitrile?
The canonical SMILES for 2-[(1S)-1-aminobutyl]-3-hydroxy-4-methoxybenzonitrile is CCC[C@H](N)c1c(C#N)ccc(OC)c1O.
What is the InChIKey of 2-[(1S)-1-aminobutyl]-3-hydroxy-4-methoxybenzonitrile?
The InChIKey is NONXROFMGTWWAT-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16N2O2/c1-3-4-9(14)11-8(7-13)5-6-10(16-2)12(11)15/h5-6,9,15H,3-4,14H2,1-2H3/t9-/m0/s1.
What are the key properties of 2-[(1S)-1-aminobutyl]-3-hydroxy-4-methoxybenzonitrile?
2-[(1S)-1-aminobutyl]-3-hydroxy-4-methoxybenzonitrile has a molecular weight of 220.27 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminobutyl]-3-hydroxy-4-methoxybenzonitrile is sourced from PubChem (CID 171255036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).