4-[(1R)-1,4-diaminobutyl]-2,6-dimethoxyphenol

C12H20N2O3 — CID 171199771

IUPAC4-[(1R)-1,4-diaminobutyl]-2,6-dimethoxyphenol
SMILESCOc1cc([C@H](N)CCCN)cc(OC)c1O
InChIInChI=1S/C12H20N2O3/c1-16-10-6-8(9(14)4-3-5-13)7-11(17-2)12(10)15/h6-7,9,15H,3-5,13-14H2,1-2H3/t9-/m1/s1
InChIKeyQKPTUJPPBGCXSV-SECBINFHSA-N
MW240.30 g/mol
LogP1.15
Rot. Bonds6

About 4-[(1R)-1,4-diaminobutyl]-2,6-dimethoxyphenol

4-[(1R)-1,4-diaminobutyl]-2,6-dimethoxyphenol (PubChem CID 171199771) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 4-[(1R)-1,4-diaminobutyl]-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-[(1R)-1,4-diaminobutyl]-2,6-dimethoxyphenol
PubChem CID171199771
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name4-[(1R)-1,4-diaminobutyl]-2,6-dimethoxyphenol
SMILESCOc1cc([C@H](N)CCCN)cc(OC)c1O
InChIInChI=1S/C12H20N2O3/c1-16-10-6-8(9(14)4-3-5-13)7-11(17-2)12(10)15/h6-7,9,15H,3-5,13-14H2,1-2H3/t9-/m1/s1
InChIKeyQKPTUJPPBGCXSV-SECBINFHSA-N
XLogP1.15
TPSA90.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1S)-1,3-diaminopropyl]-2,6-dimethoxyphenol
CID 171219296
2-bromo-4-[(1S)-1,4-diaminobutyl]-6-methoxyphenol
CID 171226118
4-[(1S)-1-aminohexyl]-2,6-dimethoxyphenol
CID 171219313
4-[(1R)-1-amino-4-hydroxybutyl]-2,6-dimethoxyphenol;hydrochloride
CID 171199826
4-[(1R)-1-aminopropyl]-2,6-dimethoxyphenol
CID 171199776
4-[(1S)-1-amino-4-methylpentyl]-2,6-dimethoxyphenol;hydrochloride
CID 171219344
4-[(1R)-1-aminopropyl]-2,6-dimethoxyphenol;hydrochloride
CID 171199777
4-[(1R)-1,4-diaminobutyl]-2,6-diiodophenol
CID 171215819
4-[(1S)-1-amino-3,3-difluoropropyl]-2,6-dimethoxyphenol
CID 171312856
4-[(1R)-1-aminohexyl]-2-bromo-6-methoxyphenol
CID 171206557
(1R)-1-(3,4,5-trimethoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171199597
(1R)-1-(4-chloro-3-methoxyphenyl)butane-1,4-diamine;hydrochloride
CID 171211107

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1,4-diaminobutyl]-2,6-dimethoxyphenol?
The IUPAC name of 4-[(1R)-1,4-diaminobutyl]-2,6-dimethoxyphenol (CID 171199771) is 4-[(1R)-1,4-diaminobutyl]-2,6-dimethoxyphenol.
What is the SMILES notation for 4-[(1R)-1,4-diaminobutyl]-2,6-dimethoxyphenol?
The canonical SMILES for 4-[(1R)-1,4-diaminobutyl]-2,6-dimethoxyphenol is COc1cc([C@H](N)CCCN)cc(OC)c1O.
What is the InChIKey of 4-[(1R)-1,4-diaminobutyl]-2,6-dimethoxyphenol?
The InChIKey is QKPTUJPPBGCXSV-SECBINFHSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-16-10-6-8(9(14)4-3-5-13)7-11(17-2)12(10)15/h6-7,9,15H,3-5,13-14H2,1-2H3/t9-/m1/s1.
What are the key properties of 4-[(1R)-1,4-diaminobutyl]-2,6-dimethoxyphenol?
4-[(1R)-1,4-diaminobutyl]-2,6-dimethoxyphenol has a molecular weight of 240.30 g/mol, XLogP of 1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1,4-diaminobutyl]-2,6-dimethoxyphenol is sourced from PubChem (CID 171199771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).