(2S,3S)-2-methyl-N-[(2,3,5-trichlorophenyl)methyl]pyrrolidin-3-amine

C12H15Cl3N2 — CID 163621205

IUPAC(2S,3S)-2-methyl-N-[(2,3,5-trichlorophenyl)methyl]pyrrolidin-3-amine
SMILESC[C@@H]1NCC[C@@H]1NCc1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C12H15Cl3N2/c1-7-11(2-3-16-7)17-6-8-4-9(13)5-10(14)12(8)15/h4-5,7,11,16-17H,2-3,6H2,1H3/t7-,11-/m0/s1
InChIKeyHOGDULRNNYNQOF-CPCISQLKSA-N
MW293.62 g/mol
LogP3.49
Rot. Bonds3

About (2S,3S)-2-methyl-N-[(2,3,5-trichlorophenyl)methyl]pyrrolidin-3-amine

(2S,3S)-2-methyl-N-[(2,3,5-trichlorophenyl)methyl]pyrrolidin-3-amine (PubChem CID 163621205) has the molecular formula C12H15Cl3N2 and a molecular weight of 293.62 g/mol. Its IUPAC name is (2S,3S)-2-methyl-N-[(2,3,5-trichlorophenyl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-2-methyl-N-[(2,3,5-trichlorophenyl)methyl]pyrrolidin-3-amine
PubChem CID163621205
Molecular FormulaC12H15Cl3N2
Molecular Weight293.62 g/mol
Exact Mass292.03
IUPAC Name(2S,3S)-2-methyl-N-[(2,3,5-trichlorophenyl)methyl]pyrrolidin-3-amine
SMILESC[C@@H]1NCC[C@@H]1NCc1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C12H15Cl3N2/c1-7-11(2-3-16-7)17-6-8-4-9(13)5-10(14)12(8)15/h4-5,7,11,16-17H,2-3,6H2,1H3/t7-,11-/m0/s1
InChIKeyHOGDULRNNYNQOF-CPCISQLKSA-N
XLogP3.49
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.62
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-methylpiperidin-3-amine
CID 131060344
(2S,3S)-N-[(2,3-dichlorophenyl)methyl]-2-phenylpyrrolidin-3-amine
CID 11659767
1,2,5-trichloro-3-ethylbenzene
CID 70861390
N-[(2,5-dichlorophenyl)methyl]-2,3-dimethylcyclopentan-1-amine
CID 65317315
N-[(3,5-dichloro-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17158941
2-(3,5-dichlorophenyl)-N-(2-methylpiperidin-3-yl)cyclopropane-1-carboxamide
CID 120574563
N-[(3,5-dichloro-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158940
2-(2,4-dichlorophenoxy)-N-(2-methylpiperidin-3-yl)acetamide
CID 120577365
N-[(5-chloro-2-fluorophenyl)methyl]-2,3-dimethylcyclopentan-1-amine
CID 114842394
N-[(5-chloro-3-fluoro-2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine
CID 21477704
(2S,3S)-N-[(5-chloro-2-ethoxy-3-pyridinyl)methyl]-2-phenylpyrrolidin-3-amine;dihydrochloride
CID 143143382
N-[(2,3-dichlorophenyl)methyl]-2-methylcyclohexan-1-amine
CID 43078350

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methyl-N-[(2,3,5-trichlorophenyl)methyl]pyrrolidin-3-amine?
The IUPAC name of (2S,3S)-2-methyl-N-[(2,3,5-trichlorophenyl)methyl]pyrrolidin-3-amine (CID 163621205) is (2S,3S)-2-methyl-N-[(2,3,5-trichlorophenyl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for (2S,3S)-2-methyl-N-[(2,3,5-trichlorophenyl)methyl]pyrrolidin-3-amine?
The canonical SMILES for (2S,3S)-2-methyl-N-[(2,3,5-trichlorophenyl)methyl]pyrrolidin-3-amine is C[C@@H]1NCC[C@@H]1NCc1cc(Cl)cc(Cl)c1Cl.
What is the InChIKey of (2S,3S)-2-methyl-N-[(2,3,5-trichlorophenyl)methyl]pyrrolidin-3-amine?
The InChIKey is HOGDULRNNYNQOF-CPCISQLKSA-N. The full InChI is InChI=1S/C12H15Cl3N2/c1-7-11(2-3-16-7)17-6-8-4-9(13)5-10(14)12(8)15/h4-5,7,11,16-17H,2-3,6H2,1H3/t7-,11-/m0/s1.
What are the key properties of (2S,3S)-2-methyl-N-[(2,3,5-trichlorophenyl)methyl]pyrrolidin-3-amine?
(2S,3S)-2-methyl-N-[(2,3,5-trichlorophenyl)methyl]pyrrolidin-3-amine has a molecular weight of 293.62 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methyl-N-[(2,3,5-trichlorophenyl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 163621205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).