3-pyrrolidin-1-yl-3-(2,3,6-trichlorophenyl)propan-1-amine

C13H17Cl3N2 — CID 83925122

IUPAC3-pyrrolidin-1-yl-3-(2,3,6-trichlorophenyl)propan-1-amine
SMILESNCCC(c1c(Cl)ccc(Cl)c1Cl)N1CCCC1
InChIInChI=1S/C13H17Cl3N2/c14-9-3-4-10(15)13(16)12(9)11(5-6-17)18-7-1-2-8-18/h3-4,11H,1-2,5-8,17H2
InChIKeyGIKYMSDILNSCGG-UHFFFAOYSA-N
MW307.65 g/mol
LogP4.13
Rot. Bonds4

About 3-pyrrolidin-1-yl-3-(2,3,6-trichlorophenyl)propan-1-amine

3-pyrrolidin-1-yl-3-(2,3,6-trichlorophenyl)propan-1-amine (PubChem CID 83925122) has the molecular formula C13H17Cl3N2 and a molecular weight of 307.65 g/mol. Its IUPAC name is 3-pyrrolidin-1-yl-3-(2,3,6-trichlorophenyl)propan-1-amine.

Molecular Properties

Compound Name3-pyrrolidin-1-yl-3-(2,3,6-trichlorophenyl)propan-1-amine
PubChem CID83925122
Molecular FormulaC13H17Cl3N2
Molecular Weight307.65 g/mol
Exact Mass306.05
IUPAC Name3-pyrrolidin-1-yl-3-(2,3,6-trichlorophenyl)propan-1-amine
SMILESNCCC(c1c(Cl)ccc(Cl)c1Cl)N1CCCC1
InChIInChI=1S/C13H17Cl3N2/c14-9-3-4-10(15)13(16)12(9)11(5-6-17)18-7-1-2-8-18/h3-4,11H,1-2,5-8,17H2
InChIKeyGIKYMSDILNSCGG-UHFFFAOYSA-N
XLogP4.13
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.65
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-4,4,4-trifluoro-1-(2,3,6-trichlorophenyl)butyl]piperazine;hydrochloride
CID 171167220
2-(azepan-1-yl)-2-(2-chloro-6-fluorophenyl)ethanamine
CID 16789934
1-[(1S)-1-(2,3,6-trichlorophenyl)pent-4-enyl]piperazine
CID 171282007
1-[(1S)-2-fluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;hydrochloride
CID 171182196
3-(4-methylphenyl)-3-piperidin-1-ylpropan-1-amine
CID 82023207
3-(3,5-dichloro-2-methoxyphenyl)-3-pyrrolidin-1-ylpropan-1-amine
CID 83941084
(3R)-3-piperazin-1-yl-3-(2,3,6-trichlorophenyl)propanenitrile
CID 171307072
3-(2-methylphenyl)-3-piperidin-1-ylpropan-1-amine
CID 82082601
4-(3-amino-1-pyrrolidin-1-ylpropyl)benzonitrile
CID 83927429
1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)butyl]piperazine;hydrochloride
CID 171167598
1-[(1S)-1-(2,6-dichlorophenyl)-3-fluoropropyl]piperazine
CID 171162697
3-pyrrolidin-1-yl-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-amine
CID 83930084

Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-yl-3-(2,3,6-trichlorophenyl)propan-1-amine?
The IUPAC name of 3-pyrrolidin-1-yl-3-(2,3,6-trichlorophenyl)propan-1-amine (CID 83925122) is 3-pyrrolidin-1-yl-3-(2,3,6-trichlorophenyl)propan-1-amine.
What is the SMILES notation for 3-pyrrolidin-1-yl-3-(2,3,6-trichlorophenyl)propan-1-amine?
The canonical SMILES for 3-pyrrolidin-1-yl-3-(2,3,6-trichlorophenyl)propan-1-amine is NCCC(c1c(Cl)ccc(Cl)c1Cl)N1CCCC1.
What is the InChIKey of 3-pyrrolidin-1-yl-3-(2,3,6-trichlorophenyl)propan-1-amine?
The InChIKey is GIKYMSDILNSCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl3N2/c14-9-3-4-10(15)13(16)12(9)11(5-6-17)18-7-1-2-8-18/h3-4,11H,1-2,5-8,17H2.
What are the key properties of 3-pyrrolidin-1-yl-3-(2,3,6-trichlorophenyl)propan-1-amine?
3-pyrrolidin-1-yl-3-(2,3,6-trichlorophenyl)propan-1-amine has a molecular weight of 307.65 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-yl-3-(2,3,6-trichlorophenyl)propan-1-amine is sourced from PubChem (CID 83925122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).