2-[(1S)-1,2-diaminoethyl]-4-iodo-6-methylphenol

C9H13IN2O — CID 131026853

IUPAC2-[(1S)-1,2-diaminoethyl]-4-iodo-6-methylphenol
SMILESCc1cc(I)cc([C@H](N)CN)c1O
InChIInChI=1S/C9H13IN2O/c1-5-2-6(10)3-7(9(5)13)8(12)4-11/h2-3,8,13H,4,11-12H2,1H3/t8-/m1/s1
InChIKeyYEWOUPLRLXPKNW-MRVPVSSYSA-N
MW292.12 g/mol
LogP1.26
Rot. Bonds2

About 2-[(1S)-1,2-diaminoethyl]-4-iodo-6-methylphenol

2-[(1S)-1,2-diaminoethyl]-4-iodo-6-methylphenol (PubChem CID 131026853) has the molecular formula C9H13IN2O and a molecular weight of 292.12 g/mol. Its IUPAC name is 2-[(1S)-1,2-diaminoethyl]-4-iodo-6-methylphenol.

Molecular Properties

Compound Name2-[(1S)-1,2-diaminoethyl]-4-iodo-6-methylphenol
PubChem CID131026853
Molecular FormulaC9H13IN2O
Molecular Weight292.12 g/mol
Exact Mass292.01
IUPAC Name2-[(1S)-1,2-diaminoethyl]-4-iodo-6-methylphenol
SMILESCc1cc(I)cc([C@H](N)CN)c1O
InChIInChI=1S/C9H13IN2O/c1-5-2-6(10)3-7(9(5)13)8(12)4-11/h2-3,8,13H,4,11-12H2,1H3/t8-/m1/s1
InChIKeyYEWOUPLRLXPKNW-MRVPVSSYSA-N
XLogP1.26
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.12
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-(chloromethyl)-2-(1,2-diaminoethyl)-6-methylphenol
CID 77131244
4-iodo-2-methyl-6-propan-2-ylphenol
CID 158347336
2-bromo-6-[(1R)-1,2-diaminoethyl]-3,4-dimethylphenol
CID 130611702
4-[(1R)-1,2-diaminoethyl]-2,6-dimethylphenol
CID 66516147
2-amino-6-[(1R)-1,2-diaminoethyl]-4-methylphenol
CID 66516744
2-[(1S)-1,2-diaminoethyl]-6-methylphenol;hydrochloride
CID 171212487
2-(2-aminopropyl)-4-iodo-6-methylphenol
CID 14265625
2-[(1R)-1-amino-2-hydroxyethyl]-4-bromo-6-methylphenol
CID 66515433
2-[(1S)-1-aminobutyl]-4,6-diiodophenol
CID 131101034
3-amino-3-(2-hydroxy-3,5-diiodophenyl)propanoic acid
CID 85057067
2-[(1S)-1,4-diaminobutyl]-4,6-diiodophenol;hydrochloride
CID 171235496
4-amino-2-[(1S)-1,2-diaminoethyl]-5-methylphenol
CID 130658833

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1,2-diaminoethyl]-4-iodo-6-methylphenol?
The IUPAC name of 2-[(1S)-1,2-diaminoethyl]-4-iodo-6-methylphenol (CID 131026853) is 2-[(1S)-1,2-diaminoethyl]-4-iodo-6-methylphenol.
What is the SMILES notation for 2-[(1S)-1,2-diaminoethyl]-4-iodo-6-methylphenol?
The canonical SMILES for 2-[(1S)-1,2-diaminoethyl]-4-iodo-6-methylphenol is Cc1cc(I)cc([C@H](N)CN)c1O.
What is the InChIKey of 2-[(1S)-1,2-diaminoethyl]-4-iodo-6-methylphenol?
The InChIKey is YEWOUPLRLXPKNW-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H13IN2O/c1-5-2-6(10)3-7(9(5)13)8(12)4-11/h2-3,8,13H,4,11-12H2,1H3/t8-/m1/s1.
What are the key properties of 2-[(1S)-1,2-diaminoethyl]-4-iodo-6-methylphenol?
2-[(1S)-1,2-diaminoethyl]-4-iodo-6-methylphenol has a molecular weight of 292.12 g/mol, XLogP of 1.26, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1,2-diaminoethyl]-4-iodo-6-methylphenol is sourced from PubChem (CID 131026853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).