(S)-cyclobutyl-(2,3,6-trichlorophenyl)methanamine;hydrochloride

C11H13Cl4N — CID 171232393

IUPAC(S)-cyclobutyl-(2,3,6-trichlorophenyl)methanamine;hydrochloride
SMILESCl.N[C@H](c1c(Cl)ccc(Cl)c1Cl)C1CCC1
InChIInChI=1S/C11H12Cl3N.ClH/c12-7-4-5-8(13)10(14)9(7)11(15)6-2-1-3-6;/h4-6,11H,1-3,15H2;1H/t11-;/m0./s1
InChIKeyQHKLGSGFQGHYSN-MERQFXBCSA-N
MW301.04 g/mol
LogP4.87
Rot. Bonds2

About (S)-cyclobutyl-(2,3,6-trichlorophenyl)methanamine;hydrochloride

(S)-cyclobutyl-(2,3,6-trichlorophenyl)methanamine;hydrochloride (PubChem CID 171232393) has the molecular formula C11H13Cl4N and a molecular weight of 301.04 g/mol. Its IUPAC name is (S)-cyclobutyl-(2,3,6-trichlorophenyl)methanamine;hydrochloride.

Molecular Properties

Compound Name(S)-cyclobutyl-(2,3,6-trichlorophenyl)methanamine;hydrochloride
PubChem CID171232393
Molecular FormulaC11H13Cl4N
Molecular Weight301.04 g/mol
Exact Mass298.98
IUPAC Name(S)-cyclobutyl-(2,3,6-trichlorophenyl)methanamine;hydrochloride
SMILESCl.N[C@H](c1c(Cl)ccc(Cl)c1Cl)C1CCC1
InChIInChI=1S/C11H12Cl3N.ClH/c12-7-4-5-8(13)10(14)9(7)11(15)6-2-1-3-6;/h4-6,11H,1-3,15H2;1H/t11-;/m0./s1
InChIKeyQHKLGSGFQGHYSN-MERQFXBCSA-N
XLogP4.87
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.04
LogP ≤ 54.87
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

(S)-cyclobutyl-(2,6-dichlorophenyl)methanamine
CID 130683085
(R)-cyclopentyl-(2,6-dichlorophenyl)methanamine
CID 171197935
(1R,2S)-2-amino-1-cyclohexyl-2-(2,3,6-trichlorophenyl)ethanol;hydrochloride
CID 171270446
6-[(R)-amino(cyclobutyl)methyl]-2,3-dichlorophenol;hydrochloride
CID 171257346
(S)-cyclohexyl-(3,6-dichloro-2-fluorophenyl)methanamine
CID 171235278
(R)-cyclohexyl-(3,6-dichloro-2-fluorophenyl)methanamine
CID 171215645
cyclopropyl-(2,6-dichlorophenyl)methanamine;hydrochloride
CID 119031584
(2-bromo-6-chlorophenyl)-cyclobutylmethanamine
CID 130166021
(S)-(6-chloro-2-fluoro-3-methylphenyl)-cyclohexylmethanamine;hydrochloride
CID 171228747
(R)-(4-chloro-3-fluorophenyl)-cyclobutylmethanamine;hydrochloride
CID 171209453
(R)-(2-chloro-6-methylphenyl)-cyclohexylmethanamine;hydrochloride
CID 171210736
(R)-cyclobutyl-(2,5-dichlorophenyl)methanamine
CID 130055186

Frequently Asked Questions

What is the IUPAC name of (S)-cyclobutyl-(2,3,6-trichlorophenyl)methanamine;hydrochloride?
The IUPAC name of (S)-cyclobutyl-(2,3,6-trichlorophenyl)methanamine;hydrochloride (CID 171232393) is (S)-cyclobutyl-(2,3,6-trichlorophenyl)methanamine;hydrochloride.
What is the SMILES notation for (S)-cyclobutyl-(2,3,6-trichlorophenyl)methanamine;hydrochloride?
The canonical SMILES for (S)-cyclobutyl-(2,3,6-trichlorophenyl)methanamine;hydrochloride is Cl.N[C@H](c1c(Cl)ccc(Cl)c1Cl)C1CCC1.
What is the InChIKey of (S)-cyclobutyl-(2,3,6-trichlorophenyl)methanamine;hydrochloride?
The InChIKey is QHKLGSGFQGHYSN-MERQFXBCSA-N. The full InChI is InChI=1S/C11H12Cl3N.ClH/c12-7-4-5-8(13)10(14)9(7)11(15)6-2-1-3-6;/h4-6,11H,1-3,15H2;1H/t11-;/m0./s1.
What are the key properties of (S)-cyclobutyl-(2,3,6-trichlorophenyl)methanamine;hydrochloride?
(S)-cyclobutyl-(2,3,6-trichlorophenyl)methanamine;hydrochloride has a molecular weight of 301.04 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-cyclobutyl-(2,3,6-trichlorophenyl)methanamine;hydrochloride is sourced from PubChem (CID 171232393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).