N-(2-chloroethyl)-2-(1H-pyrrol-2-yl)ethanamine

C8H13ClN2 — CID 115215062

IUPACN-(2-chloroethyl)-2-(1H-pyrrol-2-yl)ethanamine
SMILESClCCNCCc1ccc[nH]1
InChIInChI=1S/C8H13ClN2/c9-4-7-10-6-3-8-2-1-5-11-8/h1-2,5,10-11H,3-4,6-7H2
InChIKeyKJSZCHOYDRTWBX-UHFFFAOYSA-N
MW172.66 g/mol
LogP1.39
Rot. Bonds5

About N-(2-chloroethyl)-2-(1H-pyrrol-2-yl)ethanamine

N-(2-chloroethyl)-2-(1H-pyrrol-2-yl)ethanamine (PubChem CID 115215062) has the molecular formula C8H13ClN2 and a molecular weight of 172.66 g/mol. Its IUPAC name is N-(2-chloroethyl)-2-(1H-pyrrol-2-yl)ethanamine.

Molecular Properties

Compound NameN-(2-chloroethyl)-2-(1H-pyrrol-2-yl)ethanamine
PubChem CID115215062
Molecular FormulaC8H13ClN2
Molecular Weight172.66 g/mol
Exact Mass172.08
IUPAC NameN-(2-chloroethyl)-2-(1H-pyrrol-2-yl)ethanamine
SMILESClCCNCCc1ccc[nH]1
InChIInChI=1S/C8H13ClN2/c9-4-7-10-6-3-8-2-1-5-11-8/h1-2,5,10-11H,3-4,6-7H2
InChIKeyKJSZCHOYDRTWBX-UHFFFAOYSA-N
XLogP1.39
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.66
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[2-(1H-pyrrol-2-yl)ethyl]propan-1-amine
CID 115215842
4-[2-(1H-pyrrol-2-yl)ethylamino]butan-2-one
CID 115235928
3-chloro-N-[2-(1H-pyrrol-2-yl)ethyl]propanamide
CID 115162633
2-[2-(1H-pyrrol-2-yl)ethylamino]acetic acid
CID 83635683
2-(1H-pyrrol-2-yl)ethylazanium
CID 51919094
2-oxo-N-[2-(1H-pyrrol-2-yl)ethyl]acetamide
CID 115166553
3-methyl-3-piperazin-1-yl-N-[2-(1H-pyrrol-2-yl)ethyl]butan-1-amine
CID 115255592
2-[[2-(1H-pyrrol-2-yl)ethylamino]methyl]butanedioic acid
CID 115144653
ethyl 2-[2-(1H-pyrrol-2-yl)ethylamino]acetate
CID 115257497
methyl 2-[[2-(1H-pyrrol-2-yl)ethylamino]methyl]butanoate
CID 115253218
3-oxo-3-[2-(1H-pyrrol-2-yl)ethylamino]propanoic acid
CID 115163534
3-methyl-3-N-[2-(1H-pyrrol-2-yl)ethyl]butane-1,3-diamine
CID 115134941

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-2-(1H-pyrrol-2-yl)ethanamine?
The IUPAC name of N-(2-chloroethyl)-2-(1H-pyrrol-2-yl)ethanamine (CID 115215062) is N-(2-chloroethyl)-2-(1H-pyrrol-2-yl)ethanamine.
What is the SMILES notation for N-(2-chloroethyl)-2-(1H-pyrrol-2-yl)ethanamine?
The canonical SMILES for N-(2-chloroethyl)-2-(1H-pyrrol-2-yl)ethanamine is ClCCNCCc1ccc[nH]1.
What is the InChIKey of N-(2-chloroethyl)-2-(1H-pyrrol-2-yl)ethanamine?
The InChIKey is KJSZCHOYDRTWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2/c9-4-7-10-6-3-8-2-1-5-11-8/h1-2,5,10-11H,3-4,6-7H2.
What are the key properties of N-(2-chloroethyl)-2-(1H-pyrrol-2-yl)ethanamine?
N-(2-chloroethyl)-2-(1H-pyrrol-2-yl)ethanamine has a molecular weight of 172.66 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-2-(1H-pyrrol-2-yl)ethanamine is sourced from PubChem (CID 115215062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).