2,3-dichloro-6-[(1S)-1-(2-imidazol-1-ylethylamino)propyl]phenol

C14H17Cl2N3O — CID 129392908

IUPAC2,3-dichloro-6-[(1S)-1-(2-imidazol-1-ylethylamino)propyl]phenol
SMILESCC[C@H](NCCn1ccnc1)c1ccc(Cl)c(Cl)c1O
InChIInChI=1S/C14H17Cl2N3O/c1-2-12(18-6-8-19-7-5-17-9-19)10-3-4-11(15)13(16)14(10)20/h3-5,7,9,12,18,20H,2,6,8H2,1H3/t12-/m0/s1
InChIKeyAGUHHQMYSUJGMU-LBPRGKRZSA-N
MW314.22 g/mol
LogP3.64
Rot. Bonds6

About 2,3-dichloro-6-[(1S)-1-(2-imidazol-1-ylethylamino)propyl]phenol

2,3-dichloro-6-[(1S)-1-(2-imidazol-1-ylethylamino)propyl]phenol (PubChem CID 129392908) has the molecular formula C14H17Cl2N3O and a molecular weight of 314.22 g/mol. Its IUPAC name is 2,3-dichloro-6-[(1S)-1-(2-imidazol-1-ylethylamino)propyl]phenol.

Molecular Properties

Compound Name2,3-dichloro-6-[(1S)-1-(2-imidazol-1-ylethylamino)propyl]phenol
PubChem CID129392908
Molecular FormulaC14H17Cl2N3O
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name2,3-dichloro-6-[(1S)-1-(2-imidazol-1-ylethylamino)propyl]phenol
SMILESCC[C@H](NCCn1ccnc1)c1ccc(Cl)c(Cl)c1O
InChIInChI=1S/C14H17Cl2N3O/c1-2-12(18-6-8-19-7-5-17-9-19)10-3-4-11(15)13(16)14(10)20/h3-5,7,9,12,18,20H,2,6,8H2,1H3/t12-/m0/s1
InChIKeyAGUHHQMYSUJGMU-LBPRGKRZSA-N
XLogP3.64
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dichloro-6-[(1R)-1-(2-imidazol-1-ylethylamino)propyl]phenol
CID 129392909
N-(2-imidazol-1-ylethyl)-1-(2-methoxyphenyl)propan-1-amine
CID 61325312
2-[1-(2-imidazol-1-ylethylamino)ethyl]naphthalen-1-ol
CID 61326336
(1R)-N-(2-imidazol-1-ylethyl)-1-(4-methyl-1,3-thiazol-2-yl)propan-1-amine
CID 97353367
2-[1-(2-imidazol-1-ylethylamino)ethyl]benzene-1,4-diol
CID 61325507
1-[1-(2-imidazol-1-ylethyl)pyrrol-3-yl]-N-propylpropan-1-amine
CID 79104998
1-(2,4-dichloro-5-fluorophenyl)-N-(2-imidazol-1-ylethyl)ethanamine
CID 60694556
1-(2,4-dimethylphenyl)-N-(2-imidazol-1-ylethyl)ethanamine
CID 61326541
1-(2-chloro-6-fluorophenyl)-N-(2-imidazol-1-ylethyl)ethanamine
CID 75483187
1-(2,5-dichlorophenyl)-2-(2-imidazol-1-ylethylamino)ethanol
CID 61463037
1-(2,4-dichloro-3-methylphenyl)-2-imidazol-1-ylethanamine
CID 137411079
1-(3-fluorophenyl)-N-(3-imidazol-1-ylpropyl)propan-1-amine
CID 114871153

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-6-[(1S)-1-(2-imidazol-1-ylethylamino)propyl]phenol?
The IUPAC name of 2,3-dichloro-6-[(1S)-1-(2-imidazol-1-ylethylamino)propyl]phenol (CID 129392908) is 2,3-dichloro-6-[(1S)-1-(2-imidazol-1-ylethylamino)propyl]phenol.
What is the SMILES notation for 2,3-dichloro-6-[(1S)-1-(2-imidazol-1-ylethylamino)propyl]phenol?
The canonical SMILES for 2,3-dichloro-6-[(1S)-1-(2-imidazol-1-ylethylamino)propyl]phenol is CC[C@H](NCCn1ccnc1)c1ccc(Cl)c(Cl)c1O.
What is the InChIKey of 2,3-dichloro-6-[(1S)-1-(2-imidazol-1-ylethylamino)propyl]phenol?
The InChIKey is AGUHHQMYSUJGMU-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17Cl2N3O/c1-2-12(18-6-8-19-7-5-17-9-19)10-3-4-11(15)13(16)14(10)20/h3-5,7,9,12,18,20H,2,6,8H2,1H3/t12-/m0/s1.
What are the key properties of 2,3-dichloro-6-[(1S)-1-(2-imidazol-1-ylethylamino)propyl]phenol?
2,3-dichloro-6-[(1S)-1-(2-imidazol-1-ylethylamino)propyl]phenol has a molecular weight of 314.22 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-6-[(1S)-1-(2-imidazol-1-ylethylamino)propyl]phenol is sourced from PubChem (CID 129392908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).