(3S)-N-(3-chloro-4-fluorophenyl)-N-(3-methoxypropyl)pyrrolidin-3-amine

C14H20ClFN2O — CID 15604682

IUPAC(3S)-N-(3-chloro-4-fluorophenyl)-N-(3-methoxypropyl)pyrrolidin-3-amine
SMILESCOCCCN(c1ccc(F)c(Cl)c1)[C@H]1CCNC1
InChIInChI=1S/C14H20ClFN2O/c1-19-8-2-7-18(12-5-6-17-10-12)11-3-4-14(16)13(15)9-11/h3-4,9,12,17H,2,5-8,10H2,1H3/t12-/m0/s1
InChIKeyHBTZCNDGXVHVBI-LBPRGKRZSA-N
MW286.78 g/mol
LogP2.68
Rot. Bonds6

About (3S)-N-(3-chloro-4-fluorophenyl)-N-(3-methoxypropyl)pyrrolidin-3-amine

(3S)-N-(3-chloro-4-fluorophenyl)-N-(3-methoxypropyl)pyrrolidin-3-amine (PubChem CID 15604682) has the molecular formula C14H20ClFN2O and a molecular weight of 286.78 g/mol. Its IUPAC name is (3S)-N-(3-chloro-4-fluorophenyl)-N-(3-methoxypropyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N-(3-chloro-4-fluorophenyl)-N-(3-methoxypropyl)pyrrolidin-3-amine
PubChem CID15604682
Molecular FormulaC14H20ClFN2O
Molecular Weight286.78 g/mol
Exact Mass286.12
IUPAC Name(3S)-N-(3-chloro-4-fluorophenyl)-N-(3-methoxypropyl)pyrrolidin-3-amine
SMILESCOCCCN(c1ccc(F)c(Cl)c1)[C@H]1CCNC1
InChIInChI=1S/C14H20ClFN2O/c1-19-8-2-7-18(12-5-6-17-10-12)11-3-4-14(16)13(15)9-11/h3-4,9,12,17H,2,5-8,10H2,1H3/t12-/m0/s1
InChIKeyHBTZCNDGXVHVBI-LBPRGKRZSA-N
XLogP2.68
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-chloro-4-fluorophenyl)-N-(3-methoxypropyl)pyrrolidin-3-amine?
The IUPAC name of (3S)-N-(3-chloro-4-fluorophenyl)-N-(3-methoxypropyl)pyrrolidin-3-amine (CID 15604682) is (3S)-N-(3-chloro-4-fluorophenyl)-N-(3-methoxypropyl)pyrrolidin-3-amine.
What is the SMILES notation for (3S)-N-(3-chloro-4-fluorophenyl)-N-(3-methoxypropyl)pyrrolidin-3-amine?
The canonical SMILES for (3S)-N-(3-chloro-4-fluorophenyl)-N-(3-methoxypropyl)pyrrolidin-3-amine is COCCCN(c1ccc(F)c(Cl)c1)[C@H]1CCNC1.
What is the InChIKey of (3S)-N-(3-chloro-4-fluorophenyl)-N-(3-methoxypropyl)pyrrolidin-3-amine?
The InChIKey is HBTZCNDGXVHVBI-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20ClFN2O/c1-19-8-2-7-18(12-5-6-17-10-12)11-3-4-14(16)13(15)9-11/h3-4,9,12,17H,2,5-8,10H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-N-(3-chloro-4-fluorophenyl)-N-(3-methoxypropyl)pyrrolidin-3-amine?
(3S)-N-(3-chloro-4-fluorophenyl)-N-(3-methoxypropyl)pyrrolidin-3-amine has a molecular weight of 286.78 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-chloro-4-fluorophenyl)-N-(3-methoxypropyl)pyrrolidin-3-amine is sourced from PubChem (CID 15604682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).