4-[(1S)-1,3-diaminopropyl]-2,6-dimethoxyphenol

C11H18N2O3 — CID 171219296

IUPAC4-[(1S)-1,3-diaminopropyl]-2,6-dimethoxyphenol
SMILESCOc1cc([C@@H](N)CCN)cc(OC)c1O
InChIInChI=1S/C11H18N2O3/c1-15-9-5-7(8(13)3-4-12)6-10(16-2)11(9)14/h5-6,8,14H,3-4,12-13H2,1-2H3/t8-/m0/s1
InChIKeyJIYSBBPZFBAZFY-QMMMGPOBSA-N
MW226.28 g/mol
LogP0.76
Rot. Bonds5

About 4-[(1S)-1,3-diaminopropyl]-2,6-dimethoxyphenol

4-[(1S)-1,3-diaminopropyl]-2,6-dimethoxyphenol (PubChem CID 171219296) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-[(1S)-1,3-diaminopropyl]-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-[(1S)-1,3-diaminopropyl]-2,6-dimethoxyphenol
PubChem CID171219296
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name4-[(1S)-1,3-diaminopropyl]-2,6-dimethoxyphenol
SMILESCOc1cc([C@@H](N)CCN)cc(OC)c1O
InChIInChI=1S/C11H18N2O3/c1-15-9-5-7(8(13)3-4-12)6-10(16-2)11(9)14/h5-6,8,14H,3-4,12-13H2,1-2H3/t8-/m0/s1
InChIKeyJIYSBBPZFBAZFY-QMMMGPOBSA-N
XLogP0.76
TPSA90.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1R)-1,4-diaminobutyl]-2,6-dimethoxyphenol
CID 171199771
4-[(1R)-1-aminopropyl]-2,6-dimethoxyphenol
CID 171199776
4-[(1S)-1-amino-4-methylpentyl]-2,6-dimethoxyphenol;hydrochloride
CID 171219344
4-[(1R)-1-amino-4-hydroxybutyl]-2,6-dimethoxyphenol;hydrochloride
CID 171199826
4-[(1S)-1-aminohexyl]-2,6-dimethoxyphenol
CID 171219313
4-[(1R)-1-aminopropyl]-2,6-dimethoxyphenol;hydrochloride
CID 171199777
2-bromo-4-[(1S)-1,4-diaminobutyl]-6-methoxyphenol
CID 171226118
(1R)-1-(3,4,5-trimethoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171199597
4-[(1S)-1-amino-3,3-difluoropropyl]-2,6-dimethoxyphenol
CID 171312856
4-[(1S)-1-amino-3-hydroxypropyl]-2-bromo-6-methoxyphenol
CID 171226166
4-[(1R)-1,2-diaminoethyl]-2-iodo-6-methoxyphenol
CID 131213942
(1R)-1-(4-fluoro-3-methoxyphenyl)propane-1,3-diamine
CID 171205851

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1,3-diaminopropyl]-2,6-dimethoxyphenol?
The IUPAC name of 4-[(1S)-1,3-diaminopropyl]-2,6-dimethoxyphenol (CID 171219296) is 4-[(1S)-1,3-diaminopropyl]-2,6-dimethoxyphenol.
What is the SMILES notation for 4-[(1S)-1,3-diaminopropyl]-2,6-dimethoxyphenol?
The canonical SMILES for 4-[(1S)-1,3-diaminopropyl]-2,6-dimethoxyphenol is COc1cc([C@@H](N)CCN)cc(OC)c1O.
What is the InChIKey of 4-[(1S)-1,3-diaminopropyl]-2,6-dimethoxyphenol?
The InChIKey is JIYSBBPZFBAZFY-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-15-9-5-7(8(13)3-4-12)6-10(16-2)11(9)14/h5-6,8,14H,3-4,12-13H2,1-2H3/t8-/m0/s1.
What are the key properties of 4-[(1S)-1,3-diaminopropyl]-2,6-dimethoxyphenol?
4-[(1S)-1,3-diaminopropyl]-2,6-dimethoxyphenol has a molecular weight of 226.28 g/mol, XLogP of 0.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1,3-diaminopropyl]-2,6-dimethoxyphenol is sourced from PubChem (CID 171219296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).