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

C8H11ClN2O — CID 55277698

IUPAC3-chloro-2-[(1S)-1,2-diaminoethyl]phenol
SMILESNC[C@@H](N)c1c(O)cccc1Cl
InChIInChI=1S/C8H11ClN2O/c9-5-2-1-3-7(12)8(5)6(11)4-10/h1-3,6,12H,4,10-11H2/t6-/m1/s1
InChIKeyLQCHPHLZSYPKMO-ZCFIWIBFSA-N
MW186.64 g/mol
LogP1.00
Rot. Bonds2

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

3-chloro-2-[(1S)-1,2-diaminoethyl]phenol (PubChem CID 55277698) has the molecular formula C8H11ClN2O and a molecular weight of 186.64 g/mol. Its IUPAC name is 3-chloro-2-[(1S)-1,2-diaminoethyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[(1S)-1,2-diaminoethyl]phenol
PubChem CID55277698
Molecular FormulaC8H11ClN2O
Molecular Weight186.64 g/mol
Exact Mass186.06
IUPAC Name3-chloro-2-[(1S)-1,2-diaminoethyl]phenol
SMILESNC[C@@H](N)c1c(O)cccc1Cl
InChIInChI=1S/C8H11ClN2O/c9-5-2-1-3-7(12)8(5)6(11)4-10/h1-3,6,12H,4,10-11H2/t6-/m1/s1
InChIKeyLQCHPHLZSYPKMO-ZCFIWIBFSA-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

(1R)-1-(2,6-dichlorophenyl)ethane-1,2-diamine;hydrochloride
CID 171217423
2-[(1S)-1-aminopropyl]-3-chlorophenol
CID 55254925
(1S)-1-(2-bromo-6-chlorophenyl)ethane-1,2-diamine
CID 131086535
3-chloro-2-[(1R)-1,2-diaminoethyl]benzoic acid
CID 130632959
(1R)-1-(2,3,6-trichlorophenyl)ethane-1,2-diamine
CID 130714145
3,5-dichloro-4-(1,2-diaminoethyl)phenol
CID 10100975
3-chloro-2-[(1R)-1,2-diaminoethyl]-6-fluorophenol
CID 131010003
3,5-dichloro-4-(1,2-diaminoethyl)phenol;platinum(2+);diiodide
CID 10100974
3-amino-1-(2,6-dichlorophenyl)propane-1,2-diol
CID 170827623
(1S)-1-(3,6-dichloro-2-fluorophenyl)ethane-1,2-diamine
CID 130692629
1-[(1R)-1,2-diaminoethyl]naphthalen-2-ol;hydrochloride
CID 171232039
(1R)-1-(2,6-dichlorophenyl)-2,2-difluoroethanamine
CID 130739555

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(1S)-1,2-diaminoethyl]phenol?
The IUPAC name of 3-chloro-2-[(1S)-1,2-diaminoethyl]phenol (CID 55277698) is 3-chloro-2-[(1S)-1,2-diaminoethyl]phenol.
What is the SMILES notation for 3-chloro-2-[(1S)-1,2-diaminoethyl]phenol?
The canonical SMILES for 3-chloro-2-[(1S)-1,2-diaminoethyl]phenol is NC[C@@H](N)c1c(O)cccc1Cl.
What is the InChIKey of 3-chloro-2-[(1S)-1,2-diaminoethyl]phenol?
The InChIKey is LQCHPHLZSYPKMO-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H11ClN2O/c9-5-2-1-3-7(12)8(5)6(11)4-10/h1-3,6,12H,4,10-11H2/t6-/m1/s1.
What are the key properties of 3-chloro-2-[(1S)-1,2-diaminoethyl]phenol?
3-chloro-2-[(1S)-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 3-chloro-2-[(1S)-1,2-diaminoethyl]phenol is sourced from PubChem (CID 55277698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).