N-(2-chloroethyl)-N-methyl-2-(1H-pyrrol-3-yl)ethanamine

C9H15ClN2 — CID 115215195

IUPACN-(2-chloroethyl)-N-methyl-2-(1H-pyrrol-3-yl)ethanamine
SMILESCN(CCCl)CCc1cc[nH]c1
InChIInChI=1S/C9H15ClN2/c1-12(7-4-10)6-3-9-2-5-11-8-9/h2,5,8,11H,3-4,6-7H2,1H3
InChIKeyMZGJQFQJTPBXFA-UHFFFAOYSA-N
MW186.69 g/mol
LogP1.73
Rot. Bonds5

About N-(2-chloroethyl)-N-methyl-2-(1H-pyrrol-3-yl)ethanamine

N-(2-chloroethyl)-N-methyl-2-(1H-pyrrol-3-yl)ethanamine (PubChem CID 115215195) has the molecular formula C9H15ClN2 and a molecular weight of 186.69 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-methyl-2-(1H-pyrrol-3-yl)ethanamine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-methyl-2-(1H-pyrrol-3-yl)ethanamine
PubChem CID115215195
Molecular FormulaC9H15ClN2
Molecular Weight186.69 g/mol
Exact Mass186.09
IUPAC NameN-(2-chloroethyl)-N-methyl-2-(1H-pyrrol-3-yl)ethanamine
SMILESCN(CCCl)CCc1cc[nH]c1
InChIInChI=1S/C9H15ClN2/c1-12(7-4-10)6-3-9-2-5-11-8-9/h2,5,8,11H,3-4,6-7H2,1H3
InChIKeyMZGJQFQJTPBXFA-UHFFFAOYSA-N
XLogP1.73
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.69
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl-[2-(1H-pyrrol-3-yl)ethyl]amino]acetaldehyde
CID 115223392
4-[[methyl-[2-(1H-pyrrol-3-yl)ethyl]amino]methyl]cyclohexan-1-amine
CID 115213525
N-methyl-N-(piperidin-3-ylmethyl)-2-(1H-pyrrol-3-yl)ethanamine
CID 115209739
4-[[methyl-[2-(1H-pyrrol-3-yl)ethyl]amino]methyl]cyclohexan-1-ol
CID 115239943
4-amino-1-[methyl-[2-(1H-pyrrol-3-yl)ethyl]amino]butan-2-ol
CID 117039305
N-[[3-(aminomethyl)phenyl]methyl]-N-methyl-2-(1H-pyrrol-3-yl)ethanamine
CID 115213082
2-amino-3-hydroxy-N-methyl-N-[2-(1H-pyrrol-3-yl)ethyl]propanamide
CID 115180157
3-methyl-2-[methyl-[2-(1H-pyrrol-3-yl)ethyl]amino]butan-1-ol
CID 115137792
N-methyl-2-piperazin-1-yl-N-[2-(1H-pyrrol-3-yl)ethyl]propan-1-amine
CID 115255786
N-methyl-N-(1H-pyrrol-3-ylmethyl)cyclopentanamine
CID 127013314
2-[methyl-[2-(1H-pyrrol-3-yl)ethyl]carbamoyl]butanoic acid
CID 115186091
4-hydroxy-N-methyl-N-[2-(1H-pyrrol-3-yl)ethyl]butanamide
CID 115163151

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-methyl-2-(1H-pyrrol-3-yl)ethanamine?
The IUPAC name of N-(2-chloroethyl)-N-methyl-2-(1H-pyrrol-3-yl)ethanamine (CID 115215195) is N-(2-chloroethyl)-N-methyl-2-(1H-pyrrol-3-yl)ethanamine.
What is the SMILES notation for N-(2-chloroethyl)-N-methyl-2-(1H-pyrrol-3-yl)ethanamine?
The canonical SMILES for N-(2-chloroethyl)-N-methyl-2-(1H-pyrrol-3-yl)ethanamine is CN(CCCl)CCc1cc[nH]c1.
What is the InChIKey of N-(2-chloroethyl)-N-methyl-2-(1H-pyrrol-3-yl)ethanamine?
The InChIKey is MZGJQFQJTPBXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2/c1-12(7-4-10)6-3-9-2-5-11-8-9/h2,5,8,11H,3-4,6-7H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-methyl-2-(1H-pyrrol-3-yl)ethanamine?
N-(2-chloroethyl)-N-methyl-2-(1H-pyrrol-3-yl)ethanamine has a molecular weight of 186.69 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-methyl-2-(1H-pyrrol-3-yl)ethanamine is sourced from PubChem (CID 115215195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).