3-[(1S,2S)-1,2-diaminopropyl]phenol

C9H14N2O — CID 130820529

IUPAC3-[(1S,2S)-1,2-diaminopropyl]phenol
SMILESC[C@H](N)[C@@H](N)c1cccc(O)c1
InChIInChI=1S/C9H14N2O/c1-6(10)9(11)7-3-2-4-8(12)5-7/h2-6,9,12H,10-11H2,1H3/t6-,9+/m0/s1
InChIKeyUGXZDVGYEOCMTK-IMTBSYHQSA-N
MW166.22 g/mol
LogP0.74
Rot. Bonds2

About 3-[(1S,2S)-1,2-diaminopropyl]phenol

3-[(1S,2S)-1,2-diaminopropyl]phenol (PubChem CID 130820529) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 3-[(1S,2S)-1,2-diaminopropyl]phenol.

Molecular Properties

Compound Name3-[(1S,2S)-1,2-diaminopropyl]phenol
PubChem CID130820529
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name3-[(1S,2S)-1,2-diaminopropyl]phenol
SMILESC[C@H](N)[C@@H](N)c1cccc(O)c1
InChIInChI=1S/C9H14N2O/c1-6(10)9(11)7-3-2-4-8(12)5-7/h2-6,9,12H,10-11H2,1H3/t6-,9+/m0/s1
InChIKeyUGXZDVGYEOCMTK-IMTBSYHQSA-N
XLogP0.74
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1S)-2-amino-1-hydroxypropyl]phenol
CID 70582339
3-[(2S)-2-amino-1-hydroxypropyl]phenol
CID 102328188
3-[(1S)-1-amino-2,2-difluoroethyl]phenol
CID 130987764
3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol;benzene
CID 70466970
3-[(1R)-1-amino-2,2-difluoroethyl]phenol;hydrochloride
CID 171238999
(1S,2S)-1-(3-propan-2-ylphenyl)propane-1,2-diamine
CID 130804056
3-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]phenol
CID 171260899
3-[(1R)-1-(dimethylamino)ethyl]phenol
CID 10313270
3-[(1R)-1-amino-3-methylbutyl]phenol
CID 130824054
3-[(1R)-1-amino-2,2-dimethylpropyl]phenol;hydrochloride
CID 171245723
3-[(1S,2R)-1-amino-2-hydroxypentyl]phenol;hydrochloride
CID 171162121
4-(1,2-diaminopropyl)phenol
CID 24841393

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-1,2-diaminopropyl]phenol?
The IUPAC name of 3-[(1S,2S)-1,2-diaminopropyl]phenol (CID 130820529) is 3-[(1S,2S)-1,2-diaminopropyl]phenol.
What is the SMILES notation for 3-[(1S,2S)-1,2-diaminopropyl]phenol?
The canonical SMILES for 3-[(1S,2S)-1,2-diaminopropyl]phenol is C[C@H](N)[C@@H](N)c1cccc(O)c1.
What is the InChIKey of 3-[(1S,2S)-1,2-diaminopropyl]phenol?
The InChIKey is UGXZDVGYEOCMTK-IMTBSYHQSA-N. The full InChI is InChI=1S/C9H14N2O/c1-6(10)9(11)7-3-2-4-8(12)5-7/h2-6,9,12H,10-11H2,1H3/t6-,9+/m0/s1.
What are the key properties of 3-[(1S,2S)-1,2-diaminopropyl]phenol?
3-[(1S,2S)-1,2-diaminopropyl]phenol has a molecular weight of 166.22 g/mol, XLogP of 0.74, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-1,2-diaminopropyl]phenol is sourced from PubChem (CID 130820529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).