2-[(S)-amino(cyclohexyl)methyl]-3-hydroxy-4-methoxybenzonitrile

C15H20N2O2 — CID 171255026

IUPAC2-[(S)-amino(cyclohexyl)methyl]-3-hydroxy-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c([C@@H](N)C2CCCCC2)c1O
InChIInChI=1S/C15H20N2O2/c1-19-12-8-7-11(9-16)13(15(12)18)14(17)10-5-3-2-4-6-10/h7-8,10,14,18H,2-6,17H2,1H3/t14-/m0/s1
InChIKeyWGTBINNXMJVHGH-AWEZNQCLSA-N
MW260.34 g/mol
LogP2.85
Rot. Bonds3

About 2-[(S)-amino(cyclohexyl)methyl]-3-hydroxy-4-methoxybenzonitrile

2-[(S)-amino(cyclohexyl)methyl]-3-hydroxy-4-methoxybenzonitrile (PubChem CID 171255026) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-[(S)-amino(cyclohexyl)methyl]-3-hydroxy-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-[(S)-amino(cyclohexyl)methyl]-3-hydroxy-4-methoxybenzonitrile
PubChem CID171255026
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name2-[(S)-amino(cyclohexyl)methyl]-3-hydroxy-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c([C@@H](N)C2CCCCC2)c1O
InChIInChI=1S/C15H20N2O2/c1-19-12-8-7-11(9-16)13(15(12)18)14(17)10-5-3-2-4-6-10/h7-8,10,14,18H,2-6,17H2,1H3/t14-/m0/s1
InChIKeyWGTBINNXMJVHGH-AWEZNQCLSA-N
XLogP2.85
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.85
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-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-methoxyphenol;hydrochloride
CID 171254231
2-[(1S)-1-amino-2-fluoroethyl]-3-hydroxy-4-methoxybenzonitrile
CID 131455421
3-[(R)-amino(cyclopentyl)methyl]-4-bromo-2-hydroxybenzonitrile
CID 171257889
2-[(S)-amino(cyclohexyl)methyl]-3-methoxyphenol
CID 171235941
2-[(1S)-1-amino-3-hydroxypropyl]-3-hydroxy-4-methoxybenzonitrile
CID 171255019
2-[(1S)-1-aminobutyl]-3-hydroxy-4-methoxybenzonitrile
CID 171255036
methyl (2S)-2-amino-2-(6-cyano-2-hydroxy-3-methoxyphenyl)acetate;hydrochloride
CID 171258349
2-[(S)-amino(cyclohexyl)methyl]-6-methoxyphenol
CID 171231900
3-[(S)-amino(cyclopentyl)methyl]-4-hydroxy-5-methoxybenzonitrile
CID 171254969
2-[(R)-amino(cyclohexyl)methyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207108
2-[(S)-amino(thiophen-2-yl)methyl]-3-hydroxy-4-methoxybenzonitrile
CID 171258373
5-[(S)-amino(cyclohexyl)methyl]-2-methoxyphenol
CID 171218830

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(cyclohexyl)methyl]-3-hydroxy-4-methoxybenzonitrile?
The IUPAC name of 2-[(S)-amino(cyclohexyl)methyl]-3-hydroxy-4-methoxybenzonitrile (CID 171255026) is 2-[(S)-amino(cyclohexyl)methyl]-3-hydroxy-4-methoxybenzonitrile.
What is the SMILES notation for 2-[(S)-amino(cyclohexyl)methyl]-3-hydroxy-4-methoxybenzonitrile?
The canonical SMILES for 2-[(S)-amino(cyclohexyl)methyl]-3-hydroxy-4-methoxybenzonitrile is COc1ccc(C#N)c([C@@H](N)C2CCCCC2)c1O.
What is the InChIKey of 2-[(S)-amino(cyclohexyl)methyl]-3-hydroxy-4-methoxybenzonitrile?
The InChIKey is WGTBINNXMJVHGH-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-19-12-8-7-11(9-16)13(15(12)18)14(17)10-5-3-2-4-6-10/h7-8,10,14,18H,2-6,17H2,1H3/t14-/m0/s1.
What are the key properties of 2-[(S)-amino(cyclohexyl)methyl]-3-hydroxy-4-methoxybenzonitrile?
2-[(S)-amino(cyclohexyl)methyl]-3-hydroxy-4-methoxybenzonitrile has a molecular weight of 260.34 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino(cyclohexyl)methyl]-3-hydroxy-4-methoxybenzonitrile is sourced from PubChem (CID 171255026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).