4-chloro-2-[(1R)-1,2-diaminoethyl]phenol

C8H11ClN2O — CID 66516717

IUPAC4-chloro-2-[(1R)-1,2-diaminoethyl]phenol
SMILESNC[C@H](N)c1cc(Cl)ccc1O
InChIInChI=1S/C8H11ClN2O/c9-5-1-2-8(12)6(3-5)7(11)4-10/h1-3,7,12H,4,10-11H2/t7-/m0/s1
InChIKeyUSJGRMOOSULNMB-ZETCQYMHSA-N
MW186.64 g/mol
LogP1.00
Rot. Bonds2

About 4-chloro-2-[(1R)-1,2-diaminoethyl]phenol

4-chloro-2-[(1R)-1,2-diaminoethyl]phenol (PubChem CID 66516717) has the molecular formula C8H11ClN2O and a molecular weight of 186.64 g/mol. Its IUPAC name is 4-chloro-2-[(1R)-1,2-diaminoethyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[(1R)-1,2-diaminoethyl]phenol
PubChem CID66516717
Molecular FormulaC8H11ClN2O
Molecular Weight186.64 g/mol
Exact Mass186.06
IUPAC Name4-chloro-2-[(1R)-1,2-diaminoethyl]phenol
SMILESNC[C@H](N)c1cc(Cl)ccc1O
InChIInChI=1S/C8H11ClN2O/c9-5-1-2-8(12)6(3-5)7(11)4-10/h1-3,7,12H,4,10-11H2/t7-/m0/s1
InChIKeyUSJGRMOOSULNMB-ZETCQYMHSA-N
XLogP1.00
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 51.00
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

5-chloro-2-(1,2-diaminoethyl)phenol
CID 55273354
2-[(1S)-1-amino-4-hydroxybutyl]-4-chlorophenol
CID 171217158
2-(1-aminopentyl)-4-chlorophenol
CID 155888158
2-[(1S)-1-aminopent-4-enyl]-4-chlorophenol
CID 171217147
2-[(1S)-1,2-diaminoethyl]-4-(hydroxymethyl)phenol
CID 55264057
2-(1-aminoethyl)-4-chlorophenol;hydrochloride
CID 146014077
1-(2-amino-4-chlorophenyl)ethane-1,2-diamine
CID 55270734
(1R)-1-(4-chloro-2-fluorophenyl)ethane-1,2-diamine;hydrochloride
CID 171222464
2-(1,2-diaminoethyl)-4-methoxyphenol
CID 55282717
2-amino-2-(5-chloro-2-hydroxyphenyl)acetaldehyde
CID 91013936
2-[(1R)-1-amino-2,2-dimethylpropyl]-4-chlorophenol
CID 131224816
2-[(1S)-1,2-diaminoethyl]-4-[(2-methylpropan-2-yl)oxy]phenol;hydrochloride
CID 171214015

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(1R)-1,2-diaminoethyl]phenol?
The IUPAC name of 4-chloro-2-[(1R)-1,2-diaminoethyl]phenol (CID 66516717) is 4-chloro-2-[(1R)-1,2-diaminoethyl]phenol.
What is the SMILES notation for 4-chloro-2-[(1R)-1,2-diaminoethyl]phenol?
The canonical SMILES for 4-chloro-2-[(1R)-1,2-diaminoethyl]phenol is NC[C@H](N)c1cc(Cl)ccc1O.
What is the InChIKey of 4-chloro-2-[(1R)-1,2-diaminoethyl]phenol?
The InChIKey is USJGRMOOSULNMB-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H11ClN2O/c9-5-1-2-8(12)6(3-5)7(11)4-10/h1-3,7,12H,4,10-11H2/t7-/m0/s1.
What are the key properties of 4-chloro-2-[(1R)-1,2-diaminoethyl]phenol?
4-chloro-2-[(1R)-1,2-diaminoethyl]phenol has a molecular weight of 186.64 g/mol, XLogP of 1.00, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(1R)-1,2-diaminoethyl]phenol is sourced from PubChem (CID 66516717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).