3-[(S)-(chloroamino)-phenylmethyl]phenol

C13H12ClNO — CID 118402185

IUPAC3-[(S)-(chloroamino)-phenylmethyl]phenol
SMILESOc1cccc([C@@H](NCl)c2ccccc2)c1
InChIInChI=1S/C13H12ClNO/c14-15-13(10-5-2-1-3-6-10)11-7-4-8-12(16)9-11/h1-9,13,15-16H/t13-/m0/s1
InChIKeyLGBPVEBJEMCGDB-ZDUSSCGKSA-N
MW233.70 g/mol
LogP3.22
Rot. Bonds3

About 3-[(S)-(chloroamino)-phenylmethyl]phenol

3-[(S)-(chloroamino)-phenylmethyl]phenol (PubChem CID 118402185) has the molecular formula C13H12ClNO and a molecular weight of 233.70 g/mol. Its IUPAC name is 3-[(S)-(chloroamino)-phenylmethyl]phenol.

Molecular Properties

Compound Name3-[(S)-(chloroamino)-phenylmethyl]phenol
PubChem CID118402185
Molecular FormulaC13H12ClNO
Molecular Weight233.70 g/mol
Exact Mass233.06
IUPAC Name3-[(S)-(chloroamino)-phenylmethyl]phenol
SMILESOc1cccc([C@@H](NCl)c2ccccc2)c1
InChIInChI=1S/C13H12ClNO/c14-15-13(10-5-2-1-3-6-10)11-7-4-8-12(16)9-11/h1-9,13,15-16H/t13-/m0/s1
InChIKeyLGBPVEBJEMCGDB-ZDUSSCGKSA-N
XLogP3.22
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-hydroxyphenyl)-phenylmethyl]formamide
CID 86676910
benzene-1,3-diol;phenol
CID 23218590
3-[1-(2-phenylethylamino)ethyl]phenol
CID 43194109
3-[1-(hydroxyamino)ethyl]phenol
CID 82684421
3-[hydroxy(methylamino)methyl]phenol
CID 14302211
3-(2-bromo-1,2-dichloroethyl)phenol
CID 141376760
2-anilino-2-(3-hydroxyphenyl)acetonitrile
CID 2771792
[3-hydroxy-3-(3-hydroxyphenyl)propyl]carbamic acid
CID 67296637
CID 67496590
CID 67496590
3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol;benzene
CID 70466970
4-[chloro(phenyl)methyl]benzene-1,3-diol
CID 66729340
3-[(1S)-1-amino-2,2-difluoroethyl]phenol
CID 130987764

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(chloroamino)-phenylmethyl]phenol?
The IUPAC name of 3-[(S)-(chloroamino)-phenylmethyl]phenol (CID 118402185) is 3-[(S)-(chloroamino)-phenylmethyl]phenol.
What is the SMILES notation for 3-[(S)-(chloroamino)-phenylmethyl]phenol?
The canonical SMILES for 3-[(S)-(chloroamino)-phenylmethyl]phenol is Oc1cccc([C@@H](NCl)c2ccccc2)c1.
What is the InChIKey of 3-[(S)-(chloroamino)-phenylmethyl]phenol?
The InChIKey is LGBPVEBJEMCGDB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H12ClNO/c14-15-13(10-5-2-1-3-6-10)11-7-4-8-12(16)9-11/h1-9,13,15-16H/t13-/m0/s1.
What are the key properties of 3-[(S)-(chloroamino)-phenylmethyl]phenol?
3-[(S)-(chloroamino)-phenylmethyl]phenol has a molecular weight of 233.70 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(chloroamino)-phenylmethyl]phenol is sourced from PubChem (CID 118402185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).