(1S)-4-methyl-1-(2,3,6-trichlorophenyl)pentan-1-amine;hydrochloride

C12H17Cl4N — CID 171232410

IUPAC(1S)-4-methyl-1-(2,3,6-trichlorophenyl)pentan-1-amine;hydrochloride
SMILESCC(C)CC[C@H](N)c1c(Cl)ccc(Cl)c1Cl.Cl
InChIInChI=1S/C12H16Cl3N.ClH/c1-7(2)3-6-10(16)11-8(13)4-5-9(14)12(11)15;/h4-5,7,10H,3,6,16H2,1-2H3;1H/t10-;/m0./s1
InChIKeyCMHUHHVWJRUSMF-PPHPATTJSA-N
MW317.09 g/mol
LogP5.50
Rot. Bonds4

About (1S)-4-methyl-1-(2,3,6-trichlorophenyl)pentan-1-amine;hydrochloride

(1S)-4-methyl-1-(2,3,6-trichlorophenyl)pentan-1-amine;hydrochloride (PubChem CID 171232410) has the molecular formula C12H17Cl4N and a molecular weight of 317.09 g/mol. Its IUPAC name is (1S)-4-methyl-1-(2,3,6-trichlorophenyl)pentan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-4-methyl-1-(2,3,6-trichlorophenyl)pentan-1-amine;hydrochloride
PubChem CID171232410
Molecular FormulaC12H17Cl4N
Molecular Weight317.09 g/mol
Exact Mass315.01
IUPAC Name(1S)-4-methyl-1-(2,3,6-trichlorophenyl)pentan-1-amine;hydrochloride
SMILESCC(C)CC[C@H](N)c1c(Cl)ccc(Cl)c1Cl.Cl
InChIInChI=1S/C12H16Cl3N.ClH/c1-7(2)3-6-10(16)11-8(13)4-5-9(14)12(11)15;/h4-5,7,10H,3,6,16H2,1-2H3;1H/t10-;/m0./s1
InChIKeyCMHUHHVWJRUSMF-PPHPATTJSA-N
XLogP5.50
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.09
LogP ≤ 55.50
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

(1R)-1-(2,3-dichloro-6-fluorophenyl)-4-methylpentan-1-amine
CID 171215609
1-(2,6-dichlorophenyl)-4-methylpentan-1-amine
CID 112704553
(1S)-1-(3,6-dichloro-2-fluorophenyl)-4-methylpentan-1-amine
CID 171235289
3-amino-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride
CID 170874474
(1S)-1-(2,3,6-trichlorophenyl)propan-1-amine;hydrochloride
CID 171232376
(1R)-1-(2,3,6-trichlorophenyl)ethane-1,2-diamine
CID 130714145
(1R)-1-(2,3-dichloro-6-fluorophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171215588
(1R,2S)-1-amino-1-(2,3-dichloro-6-fluorophenyl)-5-methylhexan-2-ol
CID 171265859
ethyl (3S)-3-amino-3-(2,3,6-trichlorophenyl)propanoate;hydrochloride
CID 171232414
(1R)-1-(2,4-dichlorophenyl)-4-methylpentan-1-amine;hydrochloride
CID 171212560
(1R)-1-(2-chloro-5-fluorophenyl)-4-methylpentan-1-amine
CID 171204639
(1S,2R)-1-amino-1-(2,3,6-trichlorophenyl)pentan-2-ol;hydrochloride
CID 171270455

Frequently Asked Questions

What is the IUPAC name of (1S)-4-methyl-1-(2,3,6-trichlorophenyl)pentan-1-amine;hydrochloride?
The IUPAC name of (1S)-4-methyl-1-(2,3,6-trichlorophenyl)pentan-1-amine;hydrochloride (CID 171232410) is (1S)-4-methyl-1-(2,3,6-trichlorophenyl)pentan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-4-methyl-1-(2,3,6-trichlorophenyl)pentan-1-amine;hydrochloride?
The canonical SMILES for (1S)-4-methyl-1-(2,3,6-trichlorophenyl)pentan-1-amine;hydrochloride is CC(C)CC[C@H](N)c1c(Cl)ccc(Cl)c1Cl.Cl.
What is the InChIKey of (1S)-4-methyl-1-(2,3,6-trichlorophenyl)pentan-1-amine;hydrochloride?
The InChIKey is CMHUHHVWJRUSMF-PPHPATTJSA-N. The full InChI is InChI=1S/C12H16Cl3N.ClH/c1-7(2)3-6-10(16)11-8(13)4-5-9(14)12(11)15;/h4-5,7,10H,3,6,16H2,1-2H3;1H/t10-;/m0./s1.
What are the key properties of (1S)-4-methyl-1-(2,3,6-trichlorophenyl)pentan-1-amine;hydrochloride?
(1S)-4-methyl-1-(2,3,6-trichlorophenyl)pentan-1-amine;hydrochloride has a molecular weight of 317.09 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-methyl-1-(2,3,6-trichlorophenyl)pentan-1-amine;hydrochloride is sourced from PubChem (CID 171232410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).