2-bromo-4-[(1S)-1,4-diaminobutyl]-6-methoxyphenol

C11H17BrN2O2 — CID 171226118

IUPAC2-bromo-4-[(1S)-1,4-diaminobutyl]-6-methoxyphenol
SMILESCOc1cc([C@@H](N)CCCN)cc(Br)c1O
InChIInChI=1S/C11H17BrN2O2/c1-16-10-6-7(5-8(12)11(10)15)9(14)3-2-4-13/h5-6,9,15H,2-4,13-14H2,1H3/t9-/m0/s1
InChIKeyITIUVADHMWUTLR-VIFPVBQESA-N
MW289.17 g/mol
LogP1.90
Rot. Bonds5

About 2-bromo-4-[(1S)-1,4-diaminobutyl]-6-methoxyphenol

2-bromo-4-[(1S)-1,4-diaminobutyl]-6-methoxyphenol (PubChem CID 171226118) has the molecular formula C11H17BrN2O2 and a molecular weight of 289.17 g/mol. Its IUPAC name is 2-bromo-4-[(1S)-1,4-diaminobutyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-bromo-4-[(1S)-1,4-diaminobutyl]-6-methoxyphenol
PubChem CID171226118
Molecular FormulaC11H17BrN2O2
Molecular Weight289.17 g/mol
Exact Mass288.05
IUPAC Name2-bromo-4-[(1S)-1,4-diaminobutyl]-6-methoxyphenol
SMILESCOc1cc([C@@H](N)CCCN)cc(Br)c1O
InChIInChI=1S/C11H17BrN2O2/c1-16-10-6-7(5-8(12)11(10)15)9(14)3-2-4-13/h5-6,9,15H,2-4,13-14H2,1H3/t9-/m0/s1
InChIKeyITIUVADHMWUTLR-VIFPVBQESA-N
XLogP1.90
TPSA81.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-bromo-4-[(1S)-1,4-diaminobutyl]-6-methoxyphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(1R)-1,4-diaminobutyl]-2,6-dimethoxyphenol
CID 171199771
4-[(1R)-1-aminohexyl]-2-bromo-6-methoxyphenol
CID 171206557
4-[(1S)-1-amino-3-hydroxypropyl]-2-bromo-6-methoxyphenol
CID 171226166
4-[(1S)-1-amino-4-methylpentyl]-2-bromo-6-methoxyphenol;hydrochloride
CID 171226160
2,6-dibromo-4-[(1S)-1,4-diaminobutyl]phenol;hydrochloride
CID 171219509
4-[(1S)-1,3-diaminopropyl]-2,6-dimethoxyphenol
CID 171219296
4-[(1S)-1-aminopent-4-enyl]-2-bromo-6-methoxyphenol
CID 171226153
4-[(1R)-1-aminopent-4-enyl]-2-bromo-6-methoxyphenol
CID 171206579
2-bromo-4-[(1S)-1,5-diaminopentyl]-6-ethoxyphenol;hydrochloride
CID 171227035
2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol
CID 171219510
2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol;hydrochloride
CID 171219511
(1R)-1-(3-bromo-4-methoxyphenyl)butane-1,4-diamine;hydrochloride
CID 171205902

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(1S)-1,4-diaminobutyl]-6-methoxyphenol?
The IUPAC name of 2-bromo-4-[(1S)-1,4-diaminobutyl]-6-methoxyphenol (CID 171226118) is 2-bromo-4-[(1S)-1,4-diaminobutyl]-6-methoxyphenol.
What is the SMILES notation for 2-bromo-4-[(1S)-1,4-diaminobutyl]-6-methoxyphenol?
The canonical SMILES for 2-bromo-4-[(1S)-1,4-diaminobutyl]-6-methoxyphenol is COc1cc([C@@H](N)CCCN)cc(Br)c1O.
What is the InChIKey of 2-bromo-4-[(1S)-1,4-diaminobutyl]-6-methoxyphenol?
The InChIKey is ITIUVADHMWUTLR-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17BrN2O2/c1-16-10-6-7(5-8(12)11(10)15)9(14)3-2-4-13/h5-6,9,15H,2-4,13-14H2,1H3/t9-/m0/s1.
What are the key properties of 2-bromo-4-[(1S)-1,4-diaminobutyl]-6-methoxyphenol?
2-bromo-4-[(1S)-1,4-diaminobutyl]-6-methoxyphenol has a molecular weight of 289.17 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(1S)-1,4-diaminobutyl]-6-methoxyphenol is sourced from PubChem (CID 171226118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).