(3R,4S)-N-chloro-4-phenyl-3-propyl-3,4-dihydro-2H-pyrrol-5-amine

C13H17ClN2 — CID 70988933

IUPAC(3R,4S)-N-chloro-4-phenyl-3-propyl-3,4-dihydro-2H-pyrrol-5-amine
SMILESCCC[C@H]1CN=C(NCl)[C@@H]1c1ccccc1
InChIInChI=1S/C13H17ClN2/c1-2-6-11-9-15-13(16-14)12(11)10-7-4-3-5-8-10/h3-5,7-8,11-12H,2,6,9H2,1H3,(H,15,16)/t11-,12+/m0/s1
InChIKeyLAWAPVKJFVAQBV-NWDGAFQWSA-N
MW236.75 g/mol
LogP3.34
Rot. Bonds3

About (3R,4S)-N-chloro-4-phenyl-3-propyl-3,4-dihydro-2H-pyrrol-5-amine

(3R,4S)-N-chloro-4-phenyl-3-propyl-3,4-dihydro-2H-pyrrol-5-amine (PubChem CID 70988933) has the molecular formula C13H17ClN2 and a molecular weight of 236.75 g/mol. Its IUPAC name is (3R,4S)-N-chloro-4-phenyl-3-propyl-3,4-dihydro-2H-pyrrol-5-amine.

Molecular Properties

Compound Name(3R,4S)-N-chloro-4-phenyl-3-propyl-3,4-dihydro-2H-pyrrol-5-amine
PubChem CID70988933
Molecular FormulaC13H17ClN2
Molecular Weight236.75 g/mol
Exact Mass236.11
IUPAC Name(3R,4S)-N-chloro-4-phenyl-3-propyl-3,4-dihydro-2H-pyrrol-5-amine
SMILESCCC[C@H]1CN=C(NCl)[C@@H]1c1ccccc1
InChIInChI=1S/C13H17ClN2/c1-2-6-11-9-15-13(16-14)12(11)10-7-4-3-5-8-10/h3-5,7-8,11-12H,2,6,9H2,1H3,(H,15,16)/t11-,12+/m0/s1
InChIKeyLAWAPVKJFVAQBV-NWDGAFQWSA-N
XLogP3.34
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.75
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-chloro-4-phenyl-3-propyl-3,4-dihydro-2H-pyrrol-5-amine?
The IUPAC name of (3R,4S)-N-chloro-4-phenyl-3-propyl-3,4-dihydro-2H-pyrrol-5-amine (CID 70988933) is (3R,4S)-N-chloro-4-phenyl-3-propyl-3,4-dihydro-2H-pyrrol-5-amine.
What is the SMILES notation for (3R,4S)-N-chloro-4-phenyl-3-propyl-3,4-dihydro-2H-pyrrol-5-amine?
The canonical SMILES for (3R,4S)-N-chloro-4-phenyl-3-propyl-3,4-dihydro-2H-pyrrol-5-amine is CCC[C@H]1CN=C(NCl)[C@@H]1c1ccccc1.
What is the InChIKey of (3R,4S)-N-chloro-4-phenyl-3-propyl-3,4-dihydro-2H-pyrrol-5-amine?
The InChIKey is LAWAPVKJFVAQBV-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H17ClN2/c1-2-6-11-9-15-13(16-14)12(11)10-7-4-3-5-8-10/h3-5,7-8,11-12H,2,6,9H2,1H3,(H,15,16)/t11-,12+/m0/s1.
What are the key properties of (3R,4S)-N-chloro-4-phenyl-3-propyl-3,4-dihydro-2H-pyrrol-5-amine?
(3R,4S)-N-chloro-4-phenyl-3-propyl-3,4-dihydro-2H-pyrrol-5-amine has a molecular weight of 236.75 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-chloro-4-phenyl-3-propyl-3,4-dihydro-2H-pyrrol-5-amine is sourced from PubChem (CID 70988933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).