4-[(1S)-1,3-diaminopropyl]phenol

C9H14N2O — CID 130913331

IUPAC4-[(1S)-1,3-diaminopropyl]phenol
SMILESNCC[C@H](N)c1ccc(O)cc1
InChIInChI=1S/C9H14N2O/c10-6-5-9(11)7-1-3-8(12)4-2-7/h1-4,9,12H,5-6,10-11H2/t9-/m0/s1
InChIKeyDSWDBJPPBNCYHO-VIFPVBQESA-N
MW166.22 g/mol
LogP0.74
Rot. Bonds3

About 4-[(1S)-1,3-diaminopropyl]phenol

4-[(1S)-1,3-diaminopropyl]phenol (PubChem CID 130913331) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 4-[(1S)-1,3-diaminopropyl]phenol.

Molecular Properties

Compound Name4-[(1S)-1,3-diaminopropyl]phenol
PubChem CID130913331
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name4-[(1S)-1,3-diaminopropyl]phenol
SMILESNCC[C@H](N)c1ccc(O)cc1
InChIInChI=1S/C9H14N2O/c10-6-5-9(11)7-1-3-8(12)4-2-7/h1-4,9,12H,5-6,10-11H2/t9-/m0/s1
InChIKeyDSWDBJPPBNCYHO-VIFPVBQESA-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

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Related Compounds

4-[(1S)-1-amino-4-methylpentyl]phenol;hydrochloride
CID 171217740
4-[(1R)-1-amino-2-hydroxyethyl]phenol
CID 45083049
4-[(1S)-1-aminopent-4-enyl]phenol
CID 171217735
4-[(1S)-1,3-diaminopropyl]benzene-1,2-diol
CID 130817355
4-(1-aminododecyl)phenol
CID 174770403
(1R)-1-(4-fluorophenyl)propane-1,3-diamine;hydrochloride
CID 171199114
4-[(1R)-1-amino-3-methylbutyl]phenol
CID 130812675
(1R)-1-(4-phenylphenyl)propane-1,3-diamine
CID 171208417
4-[(1S)-1-amino-2-methoxyethyl]phenol
CID 55292260
4-[(1S)-1-aminobut-3-enyl]phenol;hydrochloride
CID 171217719
(1S)-1-pyridin-4-ylpropane-1,3-diamine;hydrochloride
CID 171219797
(1R)-1-pyridin-4-ylpropane-1,3-diamine;hydrochloride
CID 171200262

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1,3-diaminopropyl]phenol?
The IUPAC name of 4-[(1S)-1,3-diaminopropyl]phenol (CID 130913331) is 4-[(1S)-1,3-diaminopropyl]phenol.
What is the SMILES notation for 4-[(1S)-1,3-diaminopropyl]phenol?
The canonical SMILES for 4-[(1S)-1,3-diaminopropyl]phenol is NCC[C@H](N)c1ccc(O)cc1.
What is the InChIKey of 4-[(1S)-1,3-diaminopropyl]phenol?
The InChIKey is DSWDBJPPBNCYHO-VIFPVBQESA-N. The full InChI is InChI=1S/C9H14N2O/c10-6-5-9(11)7-1-3-8(12)4-2-7/h1-4,9,12H,5-6,10-11H2/t9-/m0/s1.
What are the key properties of 4-[(1S)-1,3-diaminopropyl]phenol?
4-[(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 4-[(1S)-1,3-diaminopropyl]phenol is sourced from PubChem (CID 130913331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).