4-[(1R)-1,2-diaminoethyl]-2-iodo-6-methoxyphenol

C9H13IN2O2 — CID 131213942

IUPAC4-[(1R)-1,2-diaminoethyl]-2-iodo-6-methoxyphenol
SMILESCOc1cc([C@@H](N)CN)cc(I)c1O
InChIInChI=1S/C9H13IN2O2/c1-14-8-3-5(7(12)4-11)2-6(10)9(8)13/h2-3,7,13H,4,11-12H2,1H3/t7-/m0/s1
InChIKeyOCDPVPPTEMNSGP-ZETCQYMHSA-N
MW308.12 g/mol
LogP0.96
Rot. Bonds3

About 4-[(1R)-1,2-diaminoethyl]-2-iodo-6-methoxyphenol

4-[(1R)-1,2-diaminoethyl]-2-iodo-6-methoxyphenol (PubChem CID 131213942) has the molecular formula C9H13IN2O2 and a molecular weight of 308.12 g/mol. Its IUPAC name is 4-[(1R)-1,2-diaminoethyl]-2-iodo-6-methoxyphenol.

Molecular Properties

Compound Name4-[(1R)-1,2-diaminoethyl]-2-iodo-6-methoxyphenol
PubChem CID131213942
Molecular FormulaC9H13IN2O2
Molecular Weight308.12 g/mol
Exact Mass308.00
IUPAC Name4-[(1R)-1,2-diaminoethyl]-2-iodo-6-methoxyphenol
SMILESCOc1cc([C@@H](N)CN)cc(I)c1O
InChIInChI=1S/C9H13IN2O2/c1-14-8-3-5(7(12)4-11)2-6(10)9(8)13/h2-3,7,13H,4,11-12H2,1H3/t7-/m0/s1
InChIKeyOCDPVPPTEMNSGP-ZETCQYMHSA-N
XLogP0.96
TPSA81.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.12
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[(1S)-1,2-diaminoethyl]-6-methoxyphenol;hydrochloride
CID 171215335
(1S)-1-(4-iodo-3-methoxyphenyl)ethane-1,2-diamine
CID 130741212
4-[(1S)-1,3-diaminopropyl]-2,6-dimethoxyphenol
CID 171219296
4-[(1R)-1-aminopropyl]-2,6-dimethoxyphenol
CID 171199776
4-[(1S)-1,2-diaminoethyl]-2-methoxy-6-nitrophenol
CID 66518103
(1S)-1-(3,4,5-trimethoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171199595
4-[(1R)-1-aminopropyl]-2,6-dimethoxyphenol;hydrochloride
CID 171199777
4-[(1R)-1,4-diaminobutyl]-2,6-dimethoxyphenol
CID 171199771
4-[(1R)-1,2-diaminoethyl]-2-methoxyphenol;hydrochloride
CID 171222633
4-[(1R)-1,2-diaminoethyl]-2,6-dimethylphenol
CID 66516147
4-[(1R)-1,4-diaminobutyl]-2,6-diiodophenol
CID 171215819
4-[(1S)-1-amino-3,3-difluoropropyl]-2,6-dimethoxyphenol
CID 171312856

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1,2-diaminoethyl]-2-iodo-6-methoxyphenol?
The IUPAC name of 4-[(1R)-1,2-diaminoethyl]-2-iodo-6-methoxyphenol (CID 131213942) is 4-[(1R)-1,2-diaminoethyl]-2-iodo-6-methoxyphenol.
What is the SMILES notation for 4-[(1R)-1,2-diaminoethyl]-2-iodo-6-methoxyphenol?
The canonical SMILES for 4-[(1R)-1,2-diaminoethyl]-2-iodo-6-methoxyphenol is COc1cc([C@@H](N)CN)cc(I)c1O.
What is the InChIKey of 4-[(1R)-1,2-diaminoethyl]-2-iodo-6-methoxyphenol?
The InChIKey is OCDPVPPTEMNSGP-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13IN2O2/c1-14-8-3-5(7(12)4-11)2-6(10)9(8)13/h2-3,7,13H,4,11-12H2,1H3/t7-/m0/s1.
What are the key properties of 4-[(1R)-1,2-diaminoethyl]-2-iodo-6-methoxyphenol?
4-[(1R)-1,2-diaminoethyl]-2-iodo-6-methoxyphenol has a molecular weight of 308.12 g/mol, XLogP of 0.96, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1,2-diaminoethyl]-2-iodo-6-methoxyphenol is sourced from PubChem (CID 131213942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).