4-bromo-2-chloro-6-[(1R)-1,2-diaminoethyl]phenol;hydrochloride

C8H11BrCl2N2O — CID 171253275

IUPAC4-bromo-2-chloro-6-[(1R)-1,2-diaminoethyl]phenol;hydrochloride
SMILESCl.NC[C@H](N)c1cc(Br)cc(Cl)c1O
InChIInChI=1S/C8H10BrClN2O.ClH/c9-4-1-5(7(12)3-11)8(13)6(10)2-4;/h1-2,7,13H,3,11-12H2;1H/t7-;/m0./s1
InChIKeyPFEPBVALYJFIRO-FJXQXJEOSA-N
MW302.00 g/mol
LogP2.19
Rot. Bonds2

About 4-bromo-2-chloro-6-[(1R)-1,2-diaminoethyl]phenol;hydrochloride

4-bromo-2-chloro-6-[(1R)-1,2-diaminoethyl]phenol;hydrochloride (PubChem CID 171253275) has the molecular formula C8H11BrCl2N2O and a molecular weight of 302.00 g/mol. Its IUPAC name is 4-bromo-2-chloro-6-[(1R)-1,2-diaminoethyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-bromo-2-chloro-6-[(1R)-1,2-diaminoethyl]phenol;hydrochloride
PubChem CID171253275
Molecular FormulaC8H11BrCl2N2O
Molecular Weight302.00 g/mol
Exact Mass299.94
IUPAC Name4-bromo-2-chloro-6-[(1R)-1,2-diaminoethyl]phenol;hydrochloride
SMILESCl.NC[C@H](N)c1cc(Br)cc(Cl)c1O
InChIInChI=1S/C8H10BrClN2O.ClH/c9-4-1-5(7(12)3-11)8(13)6(10)2-4;/h1-2,7,13H,3,11-12H2;1H/t7-;/m0./s1
InChIKeyPFEPBVALYJFIRO-FJXQXJEOSA-N
XLogP2.19
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.00
LogP ≤ 52.19
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-[(1R)-1-amino-2-fluoroethyl]-4-bromo-6-chlorophenol;hydrochloride
CID 171253267
4-bromo-2-chloro-6-[(1R)-1,3-diaminopropyl]phenol
CID 130792580
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-chlorophenol;hydrochloride
CID 171253283
2,6-dichloro-4-[(1R)-1,2-diaminoethyl]phenol;hydrochloride
CID 171224788
4-bromo-2-[(1S)-1,2-diaminoethyl]-6-nitrophenol;hydrochloride
CID 171214744
3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoic acid
CID 57162274
2-[(S)-amino(cyclopentyl)methyl]-4-bromo-6-chlorophenol
CID 131586539
2-bromo-3-chloro-6-[(1R)-1,2-diaminoethyl]phenol
CID 130863163
2,4-dibromo-6-[(1S)-1,3-diaminopropyl]phenol
CID 131101236
2-[(1R)-1-amino-3-fluoropropyl]-4,6-dichlorophenol;hydrochloride
CID 171197715
methyl (3R)-3-amino-3-(5-bromo-3-chloro-2-hydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171253262
3-bromo-5-[(1R)-1,2-diaminoethyl]-4-hydroxybenzoic acid;hydrochloride
CID 171254800

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-6-[(1R)-1,2-diaminoethyl]phenol;hydrochloride?
The IUPAC name of 4-bromo-2-chloro-6-[(1R)-1,2-diaminoethyl]phenol;hydrochloride (CID 171253275) is 4-bromo-2-chloro-6-[(1R)-1,2-diaminoethyl]phenol;hydrochloride.
What is the SMILES notation for 4-bromo-2-chloro-6-[(1R)-1,2-diaminoethyl]phenol;hydrochloride?
The canonical SMILES for 4-bromo-2-chloro-6-[(1R)-1,2-diaminoethyl]phenol;hydrochloride is Cl.NC[C@H](N)c1cc(Br)cc(Cl)c1O.
What is the InChIKey of 4-bromo-2-chloro-6-[(1R)-1,2-diaminoethyl]phenol;hydrochloride?
The InChIKey is PFEPBVALYJFIRO-FJXQXJEOSA-N. The full InChI is InChI=1S/C8H10BrClN2O.ClH/c9-4-1-5(7(12)3-11)8(13)6(10)2-4;/h1-2,7,13H,3,11-12H2;1H/t7-;/m0./s1.
What are the key properties of 4-bromo-2-chloro-6-[(1R)-1,2-diaminoethyl]phenol;hydrochloride?
4-bromo-2-chloro-6-[(1R)-1,2-diaminoethyl]phenol;hydrochloride has a molecular weight of 302.00 g/mol, XLogP of 2.19, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-6-[(1R)-1,2-diaminoethyl]phenol;hydrochloride is sourced from PubChem (CID 171253275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).