(1S,2S)-1-amino-1-(2,3-diaminophenyl)propan-2-ol

C9H15N3O — CID 55294728

IUPAC(1S,2S)-1-amino-1-(2,3-diaminophenyl)propan-2-ol
SMILESC[C@H](O)[C@@H](N)c1cccc(N)c1N
InChIInChI=1S/C9H15N3O/c1-5(13)8(11)6-3-2-4-7(10)9(6)12/h2-5,8,13H,10-12H2,1H3/t5-,8+/m0/s1
InChIKeyVANWFQXSFCQFRU-YLWLKBPMSA-N
MW181.24 g/mol
LogP0.23
Rot. Bonds2

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

(1S,2S)-1-amino-1-(2,3-diaminophenyl)propan-2-ol (PubChem CID 55294728) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is (1S,2S)-1-amino-1-(2,3-diaminophenyl)propan-2-ol.

Molecular Properties

Compound Name(1S,2S)-1-amino-1-(2,3-diaminophenyl)propan-2-ol
PubChem CID55294728
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name(1S,2S)-1-amino-1-(2,3-diaminophenyl)propan-2-ol
SMILESC[C@H](O)[C@@H](N)c1cccc(N)c1N
InChIInChI=1S/C9H15N3O/c1-5(13)8(11)6-3-2-4-7(10)9(6)12/h2-5,8,13H,10-12H2,1H3/t5-,8+/m0/s1
InChIKeyVANWFQXSFCQFRU-YLWLKBPMSA-N
XLogP0.23
TPSA98.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-diaminophenyl)ethanol
CID 18668016
1-amino-1-(2-amino-3-fluorophenyl)propan-2-ol
CID 55293130
(1S,2S)-1-amino-1-(3-amino-2-fluorophenyl)propan-2-ol
CID 131123791
(1R)-1-amino-1-(2-amino-3-chlorophenyl)propan-2-ol
CID 130643010
(1R,2S)-1-amino-1-(2-methylphenyl)propan-2-ol;hydrochloride
CID 171160087
2-[(1R,2S)-1-amino-2-hydroxypropyl]phenol
CID 55292695
1-(2,3-diaminophenyl)ethanethiol
CID 141372942
3-[(1R,2R)-1-amino-2-hydroxypropyl]-2-methylphenol
CID 130792014
3-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,2-diol;hydrochloride
CID 171261358
(1S,2R)-1-amino-1-[2-(difluoromethyl)phenyl]propan-2-ol
CID 130613465
(1S)-1-amino-1-(2-fluoro-3-methylphenyl)propan-2-ol
CID 131081645
1-amino-1-(2,3-difluorophenyl)propan-2-ol
CID 55273515

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-amino-1-(2,3-diaminophenyl)propan-2-ol?
The IUPAC name of (1S,2S)-1-amino-1-(2,3-diaminophenyl)propan-2-ol (CID 55294728) is (1S,2S)-1-amino-1-(2,3-diaminophenyl)propan-2-ol.
What is the SMILES notation for (1S,2S)-1-amino-1-(2,3-diaminophenyl)propan-2-ol?
The canonical SMILES for (1S,2S)-1-amino-1-(2,3-diaminophenyl)propan-2-ol is C[C@H](O)[C@@H](N)c1cccc(N)c1N.
What is the InChIKey of (1S,2S)-1-amino-1-(2,3-diaminophenyl)propan-2-ol?
The InChIKey is VANWFQXSFCQFRU-YLWLKBPMSA-N. The full InChI is InChI=1S/C9H15N3O/c1-5(13)8(11)6-3-2-4-7(10)9(6)12/h2-5,8,13H,10-12H2,1H3/t5-,8+/m0/s1.
What are the key properties of (1S,2S)-1-amino-1-(2,3-diaminophenyl)propan-2-ol?
(1S,2S)-1-amino-1-(2,3-diaminophenyl)propan-2-ol has a molecular weight of 181.24 g/mol, XLogP of 0.23, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-amino-1-(2,3-diaminophenyl)propan-2-ol is sourced from PubChem (CID 55294728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).