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

C9H14N2O — CID 130872287

IUPAC2-[(1S)-1,3-diaminopropyl]phenol
SMILESNCC[C@H](N)c1ccccc1O
InChIInChI=1S/C9H14N2O/c10-6-5-8(11)7-3-1-2-4-9(7)12/h1-4,8,12H,5-6,10-11H2/t8-/m0/s1
InChIKeyFVRUENVUZRMLKN-QMMMGPOBSA-N
MW166.22 g/mol
LogP0.74
Rot. Bonds3

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

2-[(1S)-1,3-diaminopropyl]phenol (PubChem CID 130872287) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-[(1S)-1,3-diaminopropyl]phenol.

Molecular Properties

Compound Name2-[(1S)-1,3-diaminopropyl]phenol
PubChem CID130872287
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name2-[(1S)-1,3-diaminopropyl]phenol
SMILESNCC[C@H](N)c1ccccc1O
InChIInChI=1S/C9H14N2O/c10-6-5-8(11)7-3-1-2-4-9(7)12/h1-4,8,12H,5-6,10-11H2/t8-/m0/s1
InChIKeyFVRUENVUZRMLKN-QMMMGPOBSA-N
XLogP0.74
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
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

Computed Properties (RDKit)

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

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Related Compounds

2-(1,6-diaminohexyl)phenol
CID 19366084
2-(1-amino-3-hydroxypropyl)phenol;hydrochloride
CID 170874374
2-[(1R)-1-amino-4-methylpentyl]phenol;hydrochloride
CID 171200975
2-(1-amino-2-fluoroethyl)phenol
CID 83815442
4-[(1S)-1,3-diaminopropyl]naphthalen-1-ol
CID 171228462
1-(2-aminophenyl)propane-1,3-diamine
CID 70282221
4-amino-4-(2-hydroxyphenyl)butanamide;hydrochloride
CID 66653312
2-[(1S)-1,3-diaminopropyl]-6-fluorophenol;hydrochloride
CID 171218427
2-bromo-6-[(1R)-1,3-diaminopropyl]phenol
CID 130869295
2-[(1R)-1,3-diaminopropyl]-4-methylphenol
CID 130972220
2-[(1S)-1,3-diaminopropyl]benzoic acid
CID 171220788
(1S)-1-(2-methoxyphenyl)propane-1,3-diamine
CID 171219974

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1,3-diaminopropyl]phenol?
The IUPAC name of 2-[(1S)-1,3-diaminopropyl]phenol (CID 130872287) is 2-[(1S)-1,3-diaminopropyl]phenol.
What is the SMILES notation for 2-[(1S)-1,3-diaminopropyl]phenol?
The canonical SMILES for 2-[(1S)-1,3-diaminopropyl]phenol is NCC[C@H](N)c1ccccc1O.
What is the InChIKey of 2-[(1S)-1,3-diaminopropyl]phenol?
The InChIKey is FVRUENVUZRMLKN-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H14N2O/c10-6-5-8(11)7-3-1-2-4-9(7)12/h1-4,8,12H,5-6,10-11H2/t8-/m0/s1.
What are the key properties of 2-[(1S)-1,3-diaminopropyl]phenol?
2-[(1S)-1,3-diaminopropyl]phenol has a molecular weight of 166.22 g/mol, XLogP of 0.74, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1,3-diaminopropyl]phenol is sourced from PubChem (CID 130872287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).