N-[[(3R)-3-(4-chlorophenyl)pyrrolidin-1-yl]sulfanylmethyl]ethanamine

C13H19ClN2S — CID 171633117

IUPACN-[[(3R)-3-(4-chlorophenyl)pyrrolidin-1-yl]sulfanylmethyl]ethanamine
SMILESCCNCSN1CC[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C13H19ClN2S/c1-2-15-10-17-16-8-7-12(9-16)11-3-5-13(14)6-4-11/h3-6,12,15H,2,7-10H2,1H3/t12-/m0/s1
InChIKeyQCQJQEKVEHRABT-LBPRGKRZSA-N
MW270.83 g/mol
LogP3.34
Rot. Bonds5

About N-[[(3R)-3-(4-chlorophenyl)pyrrolidin-1-yl]sulfanylmethyl]ethanamine

N-[[(3R)-3-(4-chlorophenyl)pyrrolidin-1-yl]sulfanylmethyl]ethanamine (PubChem CID 171633117) has the molecular formula C13H19ClN2S and a molecular weight of 270.83 g/mol. Its IUPAC name is N-[[(3R)-3-(4-chlorophenyl)pyrrolidin-1-yl]sulfanylmethyl]ethanamine.

Molecular Properties

Compound NameN-[[(3R)-3-(4-chlorophenyl)pyrrolidin-1-yl]sulfanylmethyl]ethanamine
PubChem CID171633117
Molecular FormulaC13H19ClN2S
Molecular Weight270.83 g/mol
Exact Mass270.10
IUPAC NameN-[[(3R)-3-(4-chlorophenyl)pyrrolidin-1-yl]sulfanylmethyl]ethanamine
SMILESCCNCSN1CC[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C13H19ClN2S/c1-2-15-10-17-16-8-7-12(9-16)11-3-5-13(14)6-4-11/h3-6,12,15H,2,7-10H2,1H3/t12-/m0/s1
InChIKeyQCQJQEKVEHRABT-LBPRGKRZSA-N
XLogP3.34
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.83
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-1-cyclopropylpyrrolidine
CID 171633097
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CID 130223294
4-(4-chlorophenyl)-1-pentylpiperidine
CID 66635369
3-(4-chlorophenyl)-1-propoxypiperidine
CID 91502284
(3S)-3-(4-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide
CID 99876758
2-amino-1-[3-(4-chlorophenyl)pyrrolidin-1-yl]ethanone
CID 83541941
N-[[4-(1-methylpiperidin-3-yl)phenyl]methyl]ethanamine
CID 116988181
1-[3-(4-chlorophenyl)azepan-1-yl]-2-cyclohexylethanone
CID 121146455
1-[1-[5-chloro-2-(ethylaminomethyl)phenyl]pyrrolidin-3-yl]ethanol
CID 114853249
1-[1-[4-chloro-2-(ethylaminomethyl)phenyl]pyrrolidin-3-yl]ethanol
CID 114853256
3-(4-chlorophenyl)-N-cyclopentylazepane-1-carboxamide
CID 121146751

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-3-(4-chlorophenyl)pyrrolidin-1-yl]sulfanylmethyl]ethanamine?
The IUPAC name of N-[[(3R)-3-(4-chlorophenyl)pyrrolidin-1-yl]sulfanylmethyl]ethanamine (CID 171633117) is N-[[(3R)-3-(4-chlorophenyl)pyrrolidin-1-yl]sulfanylmethyl]ethanamine.
What is the SMILES notation for N-[[(3R)-3-(4-chlorophenyl)pyrrolidin-1-yl]sulfanylmethyl]ethanamine?
The canonical SMILES for N-[[(3R)-3-(4-chlorophenyl)pyrrolidin-1-yl]sulfanylmethyl]ethanamine is CCNCSN1CC[C@H](c2ccc(Cl)cc2)C1.
What is the InChIKey of N-[[(3R)-3-(4-chlorophenyl)pyrrolidin-1-yl]sulfanylmethyl]ethanamine?
The InChIKey is QCQJQEKVEHRABT-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19ClN2S/c1-2-15-10-17-16-8-7-12(9-16)11-3-5-13(14)6-4-11/h3-6,12,15H,2,7-10H2,1H3/t12-/m0/s1.
What are the key properties of N-[[(3R)-3-(4-chlorophenyl)pyrrolidin-1-yl]sulfanylmethyl]ethanamine?
N-[[(3R)-3-(4-chlorophenyl)pyrrolidin-1-yl]sulfanylmethyl]ethanamine has a molecular weight of 270.83 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-3-(4-chlorophenyl)pyrrolidin-1-yl]sulfanylmethyl]ethanamine is sourced from PubChem (CID 171633117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).