3-[(S)-amino(cyclopentyl)methyl]-4-hydroxy-5-methoxybenzonitrile

C14H18N2O2 — CID 171254969

IUPAC3-[(S)-amino(cyclopentyl)methyl]-4-hydroxy-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc([C@@H](N)C2CCCC2)c1O
InChIInChI=1S/C14H18N2O2/c1-18-12-7-9(8-15)6-11(14(12)17)13(16)10-4-2-3-5-10/h6-7,10,13,17H,2-5,16H2,1H3/t13-/m0/s1
InChIKeyPTILGTPJCFQFAL-ZDUSSCGKSA-N
MW246.31 g/mol
LogP2.46
Rot. Bonds3

About 3-[(S)-amino(cyclopentyl)methyl]-4-hydroxy-5-methoxybenzonitrile

3-[(S)-amino(cyclopentyl)methyl]-4-hydroxy-5-methoxybenzonitrile (PubChem CID 171254969) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[(S)-amino(cyclopentyl)methyl]-4-hydroxy-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-[(S)-amino(cyclopentyl)methyl]-4-hydroxy-5-methoxybenzonitrile
PubChem CID171254969
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-[(S)-amino(cyclopentyl)methyl]-4-hydroxy-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc([C@@H](N)C2CCCC2)c1O
InChIInChI=1S/C14H18N2O2/c1-18-12-7-9(8-15)6-11(14(12)17)13(16)10-4-2-3-5-10/h6-7,10,13,17H,2-5,16H2,1H3/t13-/m0/s1
InChIKeyPTILGTPJCFQFAL-ZDUSSCGKSA-N
XLogP2.46
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.46
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(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride
CID 171254966
2-[(R)-amino(cyclohexyl)methyl]-4-bromo-6-methoxyphenol
CID 171212893
3-[(1R)-1-amino-2-cyclopropylethyl]-4-hydroxy-5-methoxybenzonitrile
CID 171258326
3-[(S)-amino(cyclopentyl)methyl]-5-fluoro-4-hydroxybenzonitrile
CID 171254416
3-(1-aminoethyl)-4-hydroxy-5-methoxybenzonitrile
CID 117282953
3-[(R)-amino(cyclohexyl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
CID 171257806
3-[(R)-amino(cyclohexyl)methyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
CID 171257762
2-[(S)-amino(cyclohexyl)methyl]-4-fluoro-6-methoxyphenol;hydrochloride
CID 171256025
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-(3-amino-1,2-dihydroxypropyl)-4-hydroxy-5-methoxybenzonitrile
CID 170828703

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-amino(cyclopentyl)methyl]-4-hydroxy-5-methoxybenzonitrile?
The IUPAC name of 3-[(S)-amino(cyclopentyl)methyl]-4-hydroxy-5-methoxybenzonitrile (CID 171254969) is 3-[(S)-amino(cyclopentyl)methyl]-4-hydroxy-5-methoxybenzonitrile.
What is the SMILES notation for 3-[(S)-amino(cyclopentyl)methyl]-4-hydroxy-5-methoxybenzonitrile?
The canonical SMILES for 3-[(S)-amino(cyclopentyl)methyl]-4-hydroxy-5-methoxybenzonitrile is COc1cc(C#N)cc([C@@H](N)C2CCCC2)c1O.
What is the InChIKey of 3-[(S)-amino(cyclopentyl)methyl]-4-hydroxy-5-methoxybenzonitrile?
The InChIKey is PTILGTPJCFQFAL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-18-12-7-9(8-15)6-11(14(12)17)13(16)10-4-2-3-5-10/h6-7,10,13,17H,2-5,16H2,1H3/t13-/m0/s1.
What are the key properties of 3-[(S)-amino(cyclopentyl)methyl]-4-hydroxy-5-methoxybenzonitrile?
3-[(S)-amino(cyclopentyl)methyl]-4-hydroxy-5-methoxybenzonitrile has a molecular weight of 246.31 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-amino(cyclopentyl)methyl]-4-hydroxy-5-methoxybenzonitrile is sourced from PubChem (CID 171254969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).