2-[(S)-amino(cyclopropyl)methyl]-4,6-dichlorophenol;hydrochloride

C10H12Cl3NO — CID 171217225

IUPAC2-[(S)-amino(cyclopropyl)methyl]-4,6-dichlorophenol;hydrochloride
SMILESCl.N[C@H](c1cc(Cl)cc(Cl)c1O)C1CC1
InChIInChI=1S/C10H11Cl2NO.ClH/c11-6-3-7(9(13)5-1-2-5)10(14)8(12)4-6;/h3-5,9,14H,1-2,13H2;1H/t9-;/m0./s1
InChIKeyXYKIWUATTIPQGQ-FVGYRXGTSA-N
MW268.57 g/mol
LogP3.53
Rot. Bonds2

About 2-[(S)-amino(cyclopropyl)methyl]-4,6-dichlorophenol;hydrochloride

2-[(S)-amino(cyclopropyl)methyl]-4,6-dichlorophenol;hydrochloride (PubChem CID 171217225) has the molecular formula C10H12Cl3NO and a molecular weight of 268.57 g/mol. Its IUPAC name is 2-[(S)-amino(cyclopropyl)methyl]-4,6-dichlorophenol;hydrochloride.

Molecular Properties

Compound Name2-[(S)-amino(cyclopropyl)methyl]-4,6-dichlorophenol;hydrochloride
PubChem CID171217225
Molecular FormulaC10H12Cl3NO
Molecular Weight268.57 g/mol
Exact Mass267.00
IUPAC Name2-[(S)-amino(cyclopropyl)methyl]-4,6-dichlorophenol;hydrochloride
SMILESCl.N[C@H](c1cc(Cl)cc(Cl)c1O)C1CC1
InChIInChI=1S/C10H11Cl2NO.ClH/c11-6-3-7(9(13)5-1-2-5)10(14)8(12)4-6;/h3-5,9,14H,1-2,13H2;1H/t9-;/m0./s1
InChIKeyXYKIWUATTIPQGQ-FVGYRXGTSA-N
XLogP3.53
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.57
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(S)-amino(oxan-4-yl)methyl]-4,6-dichlorophenol
CID 171238699
(R)-cyclopropyl-(2,4-dichlorophenyl)methanamine;hydrochloride
CID 171212549
2-[(S)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol;hydrochloride
CID 171253713
2-[(S)-amino(cyclopentyl)methyl]-4-bromo-6-chlorophenol
CID 131586539
2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4,6-dichlorophenol
CID 171162017
2-[(R)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol
CID 171257056
2-[(S)-amino(cyclohexyl)methyl]-4-chloro-6-fluorophenol
CID 171255942
2-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4,6-dichlorophenol
CID 171162019
2-[(1S)-1-aminoethyl]-4,6-dichlorophenol;hydrochloride
CID 171217209
2-[(S)-amino(cyclobutyl)methyl]-4-chlorophenol;hydrochloride
CID 171217140
(R)-oxan-4-yl-(2,3,5-trichlorophenyl)methanamine
CID 171251001
2-(1-amino-2-fluoroethyl)-4,6-dichlorophenol
CID 130059324

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(cyclopropyl)methyl]-4,6-dichlorophenol;hydrochloride?
The IUPAC name of 2-[(S)-amino(cyclopropyl)methyl]-4,6-dichlorophenol;hydrochloride (CID 171217225) is 2-[(S)-amino(cyclopropyl)methyl]-4,6-dichlorophenol;hydrochloride.
What is the SMILES notation for 2-[(S)-amino(cyclopropyl)methyl]-4,6-dichlorophenol;hydrochloride?
The canonical SMILES for 2-[(S)-amino(cyclopropyl)methyl]-4,6-dichlorophenol;hydrochloride is Cl.N[C@H](c1cc(Cl)cc(Cl)c1O)C1CC1.
What is the InChIKey of 2-[(S)-amino(cyclopropyl)methyl]-4,6-dichlorophenol;hydrochloride?
The InChIKey is XYKIWUATTIPQGQ-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H11Cl2NO.ClH/c11-6-3-7(9(13)5-1-2-5)10(14)8(12)4-6;/h3-5,9,14H,1-2,13H2;1H/t9-;/m0./s1.
What are the key properties of 2-[(S)-amino(cyclopropyl)methyl]-4,6-dichlorophenol;hydrochloride?
2-[(S)-amino(cyclopropyl)methyl]-4,6-dichlorophenol;hydrochloride has a molecular weight of 268.57 g/mol, XLogP of 3.53, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino(cyclopropyl)methyl]-4,6-dichlorophenol;hydrochloride is sourced from PubChem (CID 171217225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).