2-[(S)-amino(cyclopropyl)methyl]-5-methylbenzene-1,3-diol

C11H15NO2 — CID 130727329

IUPAC2-[(S)-amino(cyclopropyl)methyl]-5-methylbenzene-1,3-diol
SMILESCc1cc(O)c([C@@H](N)C2CC2)c(O)c1
InChIInChI=1S/C11H15NO2/c1-6-4-8(13)10(9(14)5-6)11(12)7-2-3-7/h4-5,7,11,13-14H,2-3,12H2,1H3/t11-/m0/s1
InChIKeyVPLRMEHOFVYOFY-NSHDSACASA-N
MW193.25 g/mol
LogP1.82
Rot. Bonds2

About 2-[(S)-amino(cyclopropyl)methyl]-5-methylbenzene-1,3-diol

2-[(S)-amino(cyclopropyl)methyl]-5-methylbenzene-1,3-diol (PubChem CID 130727329) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 2-[(S)-amino(cyclopropyl)methyl]-5-methylbenzene-1,3-diol.

Molecular Properties

Compound Name2-[(S)-amino(cyclopropyl)methyl]-5-methylbenzene-1,3-diol
PubChem CID130727329
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name2-[(S)-amino(cyclopropyl)methyl]-5-methylbenzene-1,3-diol
SMILESCc1cc(O)c([C@@H](N)C2CC2)c(O)c1
InChIInChI=1S/C11H15NO2/c1-6-4-8(13)10(9(14)5-6)11(12)7-2-3-7/h4-5,7,11,13-14H,2-3,12H2,1H3/t11-/m0/s1
InChIKeyVPLRMEHOFVYOFY-NSHDSACASA-N
XLogP1.82
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(R)-amino(cyclopropyl)methyl]-3,5-dimethylphenol
CID 130674108
2-[(R)-amino(cyclohexyl)methyl]benzene-1,3,5-triol
CID 171217046
2-[(R)-amino(cyclopropyl)methyl]-3-methylphenol
CID 130839880
cycloheptyl-(2,4,6-trimethylphenyl)methanamine
CID 63522004
(R)-cyclohexyl-(2,4,6-trimethylphenyl)methanamine
CID 92649968
4-[amino-(2,4,6-trimethylphenyl)methyl]-N-methylcyclohexan-1-amine
CID 116937242
2-[(R)-amino(cyclobutyl)methyl]-5-methylphenol
CID 130606689
(4-tert-butylcyclohexyl)-(2,4,6-trimethylphenyl)methanamine
CID 63522356
2-[(R)-amino(cyclopropyl)methyl]-6-fluoro-4-methylphenol;hydrochloride
CID 171257092
4-[(R)-amino(cyclopropyl)methyl]-3,5-dimethoxyphenol;hydrochloride
CID 171202408
4-[(S)-amino(cyclopropyl)methyl]-3,5-dimethoxyphenol;hydrochloride
CID 171221960
(3,4-dimethylcyclohexyl)-(2,4,6-trimethylphenyl)methanamine
CID 104989384

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(cyclopropyl)methyl]-5-methylbenzene-1,3-diol?
The IUPAC name of 2-[(S)-amino(cyclopropyl)methyl]-5-methylbenzene-1,3-diol (CID 130727329) is 2-[(S)-amino(cyclopropyl)methyl]-5-methylbenzene-1,3-diol.
What is the SMILES notation for 2-[(S)-amino(cyclopropyl)methyl]-5-methylbenzene-1,3-diol?
The canonical SMILES for 2-[(S)-amino(cyclopropyl)methyl]-5-methylbenzene-1,3-diol is Cc1cc(O)c([C@@H](N)C2CC2)c(O)c1.
What is the InChIKey of 2-[(S)-amino(cyclopropyl)methyl]-5-methylbenzene-1,3-diol?
The InChIKey is VPLRMEHOFVYOFY-NSHDSACASA-N. The full InChI is InChI=1S/C11H15NO2/c1-6-4-8(13)10(9(14)5-6)11(12)7-2-3-7/h4-5,7,11,13-14H,2-3,12H2,1H3/t11-/m0/s1.
What are the key properties of 2-[(S)-amino(cyclopropyl)methyl]-5-methylbenzene-1,3-diol?
2-[(S)-amino(cyclopropyl)methyl]-5-methylbenzene-1,3-diol has a molecular weight of 193.25 g/mol, XLogP of 1.82, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino(cyclopropyl)methyl]-5-methylbenzene-1,3-diol is sourced from PubChem (CID 130727329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).