(1S,2S)-1-amino-1-(3-amino-4-methoxyphenyl)propan-2-ol

C10H16N2O2 — CID 55269885

IUPAC(1S,2S)-1-amino-1-(3-amino-4-methoxyphenyl)propan-2-ol
SMILESCOc1ccc([C@H](N)[C@H](C)O)cc1N
InChIInChI=1S/C10H16N2O2/c1-6(13)10(12)7-3-4-9(14-2)8(11)5-7/h3-6,10,13H,11-12H2,1-2H3/t6-,10+/m0/s1
InChIKeyKJOLYNOLMBLLRE-QUBYGPBYSA-N
MW196.25 g/mol
LogP0.66
Rot. Bonds3

About (1S,2S)-1-amino-1-(3-amino-4-methoxyphenyl)propan-2-ol

(1S,2S)-1-amino-1-(3-amino-4-methoxyphenyl)propan-2-ol (PubChem CID 55269885) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is (1S,2S)-1-amino-1-(3-amino-4-methoxyphenyl)propan-2-ol.

Molecular Properties

Compound Name(1S,2S)-1-amino-1-(3-amino-4-methoxyphenyl)propan-2-ol
PubChem CID55269885
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name(1S,2S)-1-amino-1-(3-amino-4-methoxyphenyl)propan-2-ol
SMILESCOc1ccc([C@H](N)[C@H](C)O)cc1N
InChIInChI=1S/C10H16N2O2/c1-6(13)10(12)7-3-4-9(14-2)8(11)5-7/h3-6,10,13H,11-12H2,1-2H3/t6-,10+/m0/s1
InChIKeyKJOLYNOLMBLLRE-QUBYGPBYSA-N
XLogP0.66
TPSA81.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(1R,2S)-1-amino-1-(3-amino-4-methoxyphenyl)propan-2-ol
CID 55269657
(1R,2S)-1-amino-1-(4-methoxy-3-methylphenyl)propan-2-ol
CID 96622534
(1S,2R)-1-amino-1-(4-iodo-3-methoxyphenyl)propan-2-ol
CID 130648193
(3-amino-4-methoxyphenyl)-(4-methoxyphenyl)methanol
CID 91678444
(1R,2S)-1-amino-1-(3,4-dimethoxyphenyl)-3-methylbutan-2-ol
CID 171160772
1-(3-amino-4-methoxyphenyl)propane-1,2,3-triol
CID 170817978
(S)-(3-amino-4-methoxyphenyl)-(4-phenylphenyl)methanol
CID 100804164
5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2-methoxyphenol
CID 171162182
(R)-(3-amino-4-methoxyphenyl)-(2,5-dimethylphenyl)methanol
CID 100804058
3-[(1S,2S)-1-amino-2-hydroxypropyl]-4-methoxyphenol
CID 131000809
1-amino-1-(4-amino-2-methoxyphenyl)propan-2-ol
CID 130000790
4-[(1R,2R)-1-amino-2-hydroxypropyl]benzene-1,2-diol
CID 131007796

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-amino-1-(3-amino-4-methoxyphenyl)propan-2-ol?
The IUPAC name of (1S,2S)-1-amino-1-(3-amino-4-methoxyphenyl)propan-2-ol (CID 55269885) is (1S,2S)-1-amino-1-(3-amino-4-methoxyphenyl)propan-2-ol.
What is the SMILES notation for (1S,2S)-1-amino-1-(3-amino-4-methoxyphenyl)propan-2-ol?
The canonical SMILES for (1S,2S)-1-amino-1-(3-amino-4-methoxyphenyl)propan-2-ol is COc1ccc([C@H](N)[C@H](C)O)cc1N.
What is the InChIKey of (1S,2S)-1-amino-1-(3-amino-4-methoxyphenyl)propan-2-ol?
The InChIKey is KJOLYNOLMBLLRE-QUBYGPBYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-6(13)10(12)7-3-4-9(14-2)8(11)5-7/h3-6,10,13H,11-12H2,1-2H3/t6-,10+/m0/s1.
What are the key properties of (1S,2S)-1-amino-1-(3-amino-4-methoxyphenyl)propan-2-ol?
(1S,2S)-1-amino-1-(3-amino-4-methoxyphenyl)propan-2-ol has a molecular weight of 196.25 g/mol, XLogP of 0.66, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-amino-1-(3-amino-4-methoxyphenyl)propan-2-ol is sourced from PubChem (CID 55269885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).