(1S)-1-(2,3,5-trichlorophenyl)ethanamine;hydrochloride

C8H9Cl4N — CID 171233500

IUPAC(1S)-1-(2,3,5-trichlorophenyl)ethanamine;hydrochloride
SMILESC[C@H](N)c1cc(Cl)cc(Cl)c1Cl.Cl
InChIInChI=1S/C8H8Cl3N.ClH/c1-4(12)6-2-5(9)3-7(10)8(6)11;/h2-4H,12H2,1H3;1H/t4-;/m0./s1
InChIKeyYFLTUIHUGZETGW-WCCKRBBISA-N
MW260.98 g/mol
LogP4.09
Rot. Bonds1

About (1S)-1-(2,3,5-trichlorophenyl)ethanamine;hydrochloride

(1S)-1-(2,3,5-trichlorophenyl)ethanamine;hydrochloride (PubChem CID 171233500) has the molecular formula C8H9Cl4N and a molecular weight of 260.98 g/mol. Its IUPAC name is (1S)-1-(2,3,5-trichlorophenyl)ethanamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2,3,5-trichlorophenyl)ethanamine;hydrochloride
PubChem CID171233500
Molecular FormulaC8H9Cl4N
Molecular Weight260.98 g/mol
Exact Mass258.95
IUPAC Name(1S)-1-(2,3,5-trichlorophenyl)ethanamine;hydrochloride
SMILESC[C@H](N)c1cc(Cl)cc(Cl)c1Cl.Cl
InChIInChI=1S/C8H8Cl3N.ClH/c1-4(12)6-2-5(9)3-7(10)8(6)11;/h2-4H,12H2,1H3;1H/t4-;/m0./s1
InChIKeyYFLTUIHUGZETGW-WCCKRBBISA-N
XLogP4.09
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.98
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-1-aminoethyl]-4,6-dichlorophenol;hydrochloride
CID 171217209
1-amino-1-(2,3,5-trichlorophenyl)propan-2-ol
CID 130060995
(1S)-2,2-difluoro-1-(2,3,5-trichlorophenyl)ethanamine;hydrochloride
CID 171251000
1-(1-bromoethyl)-2,3,5-trichlorobenzene
CID 174746168
(1R)-2,2-difluoro-1-(2,3,5-trichlorophenyl)ethanamine
CID 130975304
(1S)-1-(2,4-dichlorophenyl)ethanamine
CID 2496562
(1R,2S)-1-amino-1-(2,3,5-trichlorophenyl)pentan-2-ol;hydrochloride
CID 171265212
(1S,2R)-1-amino-1-(2,3,5-trichlorophenyl)butan-2-ol
CID 131404134
1-(2,4-dichlorophenyl)ethanamine;ethane
CID 142953133
ethyl (3S)-3-amino-3-(2,3,5-trichlorophenyl)propanoate;hydrochloride
CID 171233538
2-[(1R)-1-aminoethyl]-4-chloroaniline;hydrochloride
CID 171214203
1-(3,5-dichloro-2-propoxyphenyl)ethanamine
CID 82267105

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,3,5-trichlorophenyl)ethanamine;hydrochloride?
The IUPAC name of (1S)-1-(2,3,5-trichlorophenyl)ethanamine;hydrochloride (CID 171233500) is (1S)-1-(2,3,5-trichlorophenyl)ethanamine;hydrochloride.
What is the SMILES notation for (1S)-1-(2,3,5-trichlorophenyl)ethanamine;hydrochloride?
The canonical SMILES for (1S)-1-(2,3,5-trichlorophenyl)ethanamine;hydrochloride is C[C@H](N)c1cc(Cl)cc(Cl)c1Cl.Cl.
What is the InChIKey of (1S)-1-(2,3,5-trichlorophenyl)ethanamine;hydrochloride?
The InChIKey is YFLTUIHUGZETGW-WCCKRBBISA-N. The full InChI is InChI=1S/C8H8Cl3N.ClH/c1-4(12)6-2-5(9)3-7(10)8(6)11;/h2-4H,12H2,1H3;1H/t4-;/m0./s1.
What are the key properties of (1S)-1-(2,3,5-trichlorophenyl)ethanamine;hydrochloride?
(1S)-1-(2,3,5-trichlorophenyl)ethanamine;hydrochloride has a molecular weight of 260.98 g/mol, XLogP of 4.09, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,3,5-trichlorophenyl)ethanamine;hydrochloride is sourced from PubChem (CID 171233500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).