(1S)-1-(2,3,6-trichlorophenyl)propan-1-amine;hydrochloride

C9H11Cl4N — CID 171232376

IUPAC(1S)-1-(2,3,6-trichlorophenyl)propan-1-amine;hydrochloride
SMILESCC[C@H](N)c1c(Cl)ccc(Cl)c1Cl.Cl
InChIInChI=1S/C9H10Cl3N.ClH/c1-2-7(13)8-5(10)3-4-6(11)9(8)12;/h3-4,7H,2,13H2,1H3;1H/t7-;/m0./s1
InChIKeyCYCQMUGQKJXLDC-FJXQXJEOSA-N
MW275.01 g/mol
LogP4.48
Rot. Bonds2

About (1S)-1-(2,3,6-trichlorophenyl)propan-1-amine;hydrochloride

(1S)-1-(2,3,6-trichlorophenyl)propan-1-amine;hydrochloride (PubChem CID 171232376) has the molecular formula C9H11Cl4N and a molecular weight of 275.01 g/mol. Its IUPAC name is (1S)-1-(2,3,6-trichlorophenyl)propan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2,3,6-trichlorophenyl)propan-1-amine;hydrochloride
PubChem CID171232376
Molecular FormulaC9H11Cl4N
Molecular Weight275.01 g/mol
Exact Mass272.96
IUPAC Name(1S)-1-(2,3,6-trichlorophenyl)propan-1-amine;hydrochloride
SMILESCC[C@H](N)c1c(Cl)ccc(Cl)c1Cl.Cl
InChIInChI=1S/C9H10Cl3N.ClH/c1-2-7(13)8-5(10)3-4-6(11)9(8)12;/h3-4,7H,2,13H2,1H3;1H/t7-;/m0./s1
InChIKeyCYCQMUGQKJXLDC-FJXQXJEOSA-N
XLogP4.48
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.01
LogP ≤ 54.48
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

(1S)-4-methyl-1-(2,3,6-trichlorophenyl)pentan-1-amine;hydrochloride
CID 171232410
(1R)-1-(2,3,6-trichlorophenyl)ethane-1,2-diamine
CID 130714145
3-amino-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride
CID 170874474
ethyl (3S)-3-amino-3-(2,3,6-trichlorophenyl)propanoate;hydrochloride
CID 171232414
2-[(1S)-1-aminopropyl]-3-chlorophenol
CID 55254925
(1R)-1-(3-chloro-2,6-difluorophenyl)propan-1-amine
CID 130713439
(1S,2R)-1-amino-1-(2,3,6-trichlorophenyl)pentan-2-ol;hydrochloride
CID 171270455
(1R)-2,2-difluoro-1-(2,3,6-trichlorophenyl)ethanamine;hydrochloride
CID 171243894
2-[(1R)-1-aminopropyl]-6-chloro-3-methoxyphenol;hydrochloride
CID 171257502
(3S)-3-amino-2,2-dimethyl-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride
CID 171243899
(1S,2R)-1-amino-1-(2,3,6-trichlorophenyl)pentan-2-ol
CID 171270454
2-[(1R)-1-aminopropyl]-3-chlorobenzonitrile
CID 131172920

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,3,6-trichlorophenyl)propan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(2,3,6-trichlorophenyl)propan-1-amine;hydrochloride (CID 171232376) is (1S)-1-(2,3,6-trichlorophenyl)propan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(2,3,6-trichlorophenyl)propan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(2,3,6-trichlorophenyl)propan-1-amine;hydrochloride is CC[C@H](N)c1c(Cl)ccc(Cl)c1Cl.Cl.
What is the InChIKey of (1S)-1-(2,3,6-trichlorophenyl)propan-1-amine;hydrochloride?
The InChIKey is CYCQMUGQKJXLDC-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H10Cl3N.ClH/c1-2-7(13)8-5(10)3-4-6(11)9(8)12;/h3-4,7H,2,13H2,1H3;1H/t7-;/m0./s1.
What are the key properties of (1S)-1-(2,3,6-trichlorophenyl)propan-1-amine;hydrochloride?
(1S)-1-(2,3,6-trichlorophenyl)propan-1-amine;hydrochloride has a molecular weight of 275.01 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,3,6-trichlorophenyl)propan-1-amine;hydrochloride is sourced from PubChem (CID 171232376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).