N-(1-chloroethyl)-3,4-dihydro-2H-pyrrol-5-amine

C6H11ClN2 — CID 21397100

IUPACN-(1-chloroethyl)-3,4-dihydro-2H-pyrrol-5-amine
SMILESCC(Cl)NC1=NCCC1
InChIInChI=1S/C6H11ClN2/c1-5(7)9-6-3-2-4-8-6/h5H,2-4H2,1H3,(H,8,9)
InChIKeyXOQDALQRGXQHED-UHFFFAOYSA-N
MW146.62 g/mol
LogP1.35
Rot. Bonds1

About N-(1-chloroethyl)-3,4-dihydro-2H-pyrrol-5-amine

N-(1-chloroethyl)-3,4-dihydro-2H-pyrrol-5-amine (PubChem CID 21397100) has the molecular formula C6H11ClN2 and a molecular weight of 146.62 g/mol. Its IUPAC name is N-(1-chloroethyl)-3,4-dihydro-2H-pyrrol-5-amine.

Molecular Properties

Compound NameN-(1-chloroethyl)-3,4-dihydro-2H-pyrrol-5-amine
PubChem CID21397100
Molecular FormulaC6H11ClN2
Molecular Weight146.62 g/mol
Exact Mass146.06
IUPAC NameN-(1-chloroethyl)-3,4-dihydro-2H-pyrrol-5-amine
SMILESCC(Cl)NC1=NCCC1
InChIInChI=1S/C6H11ClN2/c1-5(7)9-6-3-2-4-8-6/h5H,2-4H2,1H3,(H,8,9)
InChIKeyXOQDALQRGXQHED-UHFFFAOYSA-N
XLogP1.35
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.62
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-chloroethyl)-3,4-dihydro-2H-pyrrol-5-amine?
The IUPAC name of N-(1-chloroethyl)-3,4-dihydro-2H-pyrrol-5-amine (CID 21397100) is N-(1-chloroethyl)-3,4-dihydro-2H-pyrrol-5-amine.
What is the SMILES notation for N-(1-chloroethyl)-3,4-dihydro-2H-pyrrol-5-amine?
The canonical SMILES for N-(1-chloroethyl)-3,4-dihydro-2H-pyrrol-5-amine is CC(Cl)NC1=NCCC1.
What is the InChIKey of N-(1-chloroethyl)-3,4-dihydro-2H-pyrrol-5-amine?
The InChIKey is XOQDALQRGXQHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClN2/c1-5(7)9-6-3-2-4-8-6/h5H,2-4H2,1H3,(H,8,9).
What are the key properties of N-(1-chloroethyl)-3,4-dihydro-2H-pyrrol-5-amine?
N-(1-chloroethyl)-3,4-dihydro-2H-pyrrol-5-amine has a molecular weight of 146.62 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloroethyl)-3,4-dihydro-2H-pyrrol-5-amine is sourced from PubChem (CID 21397100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).