3-chloro-6-[(1S)-1,2-diaminoethyl]-2-methylphenol

C9H13ClN2O — CID 66517046

IUPAC3-chloro-6-[(1S)-1,2-diaminoethyl]-2-methylphenol
SMILESCc1c(Cl)ccc([C@H](N)CN)c1O
InChIInChI=1S/C9H13ClN2O/c1-5-7(10)3-2-6(9(5)13)8(12)4-11/h2-3,8,13H,4,11-12H2,1H3/t8-/m1/s1
InChIKeyNUWOUZKDDFDQAY-MRVPVSSYSA-N
MW200.67 g/mol
LogP1.31
Rot. Bonds2

About 3-chloro-6-[(1S)-1,2-diaminoethyl]-2-methylphenol

3-chloro-6-[(1S)-1,2-diaminoethyl]-2-methylphenol (PubChem CID 66517046) has the molecular formula C9H13ClN2O and a molecular weight of 200.67 g/mol. Its IUPAC name is 3-chloro-6-[(1S)-1,2-diaminoethyl]-2-methylphenol.

Molecular Properties

Compound Name3-chloro-6-[(1S)-1,2-diaminoethyl]-2-methylphenol
PubChem CID66517046
Molecular FormulaC9H13ClN2O
Molecular Weight200.67 g/mol
Exact Mass200.07
IUPAC Name3-chloro-6-[(1S)-1,2-diaminoethyl]-2-methylphenol
SMILESCc1c(Cl)ccc([C@H](N)CN)c1O
InChIInChI=1S/C9H13ClN2O/c1-5-7(10)3-2-6(9(5)13)8(12)4-11/h2-3,8,13H,4,11-12H2,1H3/t8-/m1/s1
InChIKeyNUWOUZKDDFDQAY-MRVPVSSYSA-N
XLogP1.31
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.67
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-chloro-6-[(1R)-1,2-diaminoethyl]phenol
CID 130863163
6-[(1R,2R)-1-amino-2-hydroxypropyl]-3-chloro-2-methylphenol
CID 130656193
(1R)-1-(3,4-dichloro-2-ethylphenyl)ethane-1,2-diamine
CID 130750002
2-[(1S)-1,2-diaminoethyl]-6-methylphenol;hydrochloride
CID 171212487
2-bromo-3-chloro-6-[(1R)-1,3-diaminopropyl]phenol;hydrochloride
CID 171257185
3-chloro-2-[(1R)-1,2-diaminoethyl]-6-fluorophenol
CID 131010003
2-(4-chloro-2-hydroxy-3-methylphenyl)propanenitrile
CID 130135122
6-(1-amino-2-fluoroethyl)-2-bromo-3-chlorophenol
CID 131093400
1-(2,3,4-trimethylphenyl)ethane-1,2-diamine
CID 116855521
2-[(1S)-1,2-diaminoethyl]-6-propan-2-ylphenol
CID 55262533
2-[(1S)-1,2-diaminoethyl]-5-methylphenol
CID 55278369
4-[(1R)-1-aminopropyl]-2-methylbenzene-1,3-diol
CID 131118575

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[(1S)-1,2-diaminoethyl]-2-methylphenol?
The IUPAC name of 3-chloro-6-[(1S)-1,2-diaminoethyl]-2-methylphenol (CID 66517046) is 3-chloro-6-[(1S)-1,2-diaminoethyl]-2-methylphenol.
What is the SMILES notation for 3-chloro-6-[(1S)-1,2-diaminoethyl]-2-methylphenol?
The canonical SMILES for 3-chloro-6-[(1S)-1,2-diaminoethyl]-2-methylphenol is Cc1c(Cl)ccc([C@H](N)CN)c1O.
What is the InChIKey of 3-chloro-6-[(1S)-1,2-diaminoethyl]-2-methylphenol?
The InChIKey is NUWOUZKDDFDQAY-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H13ClN2O/c1-5-7(10)3-2-6(9(5)13)8(12)4-11/h2-3,8,13H,4,11-12H2,1H3/t8-/m1/s1.
What are the key properties of 3-chloro-6-[(1S)-1,2-diaminoethyl]-2-methylphenol?
3-chloro-6-[(1S)-1,2-diaminoethyl]-2-methylphenol has a molecular weight of 200.67 g/mol, XLogP of 1.31, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[(1S)-1,2-diaminoethyl]-2-methylphenol is sourced from PubChem (CID 66517046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).