3-chloro-N-[2-(1H-pyrrol-2-yl)ethyl]propan-1-amine

C9H15ClN2 — CID 115215842

IUPAC3-chloro-N-[2-(1H-pyrrol-2-yl)ethyl]propan-1-amine
SMILESClCCCNCCc1ccc[nH]1
InChIInChI=1S/C9H15ClN2/c10-5-2-6-11-8-4-9-3-1-7-12-9/h1,3,7,11-12H,2,4-6,8H2
InChIKeyRXHDGVPRYQKUPJ-UHFFFAOYSA-N
MW186.69 g/mol
LogP1.78
Rot. Bonds6

About 3-chloro-N-[2-(1H-pyrrol-2-yl)ethyl]propan-1-amine

3-chloro-N-[2-(1H-pyrrol-2-yl)ethyl]propan-1-amine (PubChem CID 115215842) has the molecular formula C9H15ClN2 and a molecular weight of 186.69 g/mol. Its IUPAC name is 3-chloro-N-[2-(1H-pyrrol-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-chloro-N-[2-(1H-pyrrol-2-yl)ethyl]propan-1-amine
PubChem CID115215842
Molecular FormulaC9H15ClN2
Molecular Weight186.69 g/mol
Exact Mass186.09
IUPAC Name3-chloro-N-[2-(1H-pyrrol-2-yl)ethyl]propan-1-amine
SMILESClCCCNCCc1ccc[nH]1
InChIInChI=1S/C9H15ClN2/c10-5-2-6-11-8-4-9-3-1-7-12-9/h1,3,7,11-12H,2,4-6,8H2
InChIKeyRXHDGVPRYQKUPJ-UHFFFAOYSA-N
XLogP1.78
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.69
LogP ≤ 51.78
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

N-(2-chloroethyl)-2-(1H-pyrrol-2-yl)ethanamine
CID 115215062
3-chloro-N-[2-(1H-pyrrol-2-yl)ethyl]propanamide
CID 115162633
4-[2-(1H-pyrrol-2-yl)ethylamino]butan-2-one
CID 115235928
2-(1H-pyrrol-2-yl)ethylazanium
CID 51919094
2-oxo-N-[2-(1H-pyrrol-2-yl)ethyl]acetamide
CID 115166553
N-(1H-pyrrol-2-ylmethyl)butan-1-amine
CID 60662724
3-methyl-3-piperazin-1-yl-N-[2-(1H-pyrrol-2-yl)ethyl]butan-1-amine
CID 115255592
ethyl 2-[2-(1H-pyrrol-2-yl)ethylamino]acetate
CID 115257497
3-chloro-N-[2-(4-methylphenyl)ethyl]propan-1-amine
CID 115215788
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
4-methyl-N-(1H-pyrrol-2-ylmethyl)pentan-1-amine
CID 62339578

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(1H-pyrrol-2-yl)ethyl]propan-1-amine?
The IUPAC name of 3-chloro-N-[2-(1H-pyrrol-2-yl)ethyl]propan-1-amine (CID 115215842) is 3-chloro-N-[2-(1H-pyrrol-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for 3-chloro-N-[2-(1H-pyrrol-2-yl)ethyl]propan-1-amine?
The canonical SMILES for 3-chloro-N-[2-(1H-pyrrol-2-yl)ethyl]propan-1-amine is ClCCCNCCc1ccc[nH]1.
What is the InChIKey of 3-chloro-N-[2-(1H-pyrrol-2-yl)ethyl]propan-1-amine?
The InChIKey is RXHDGVPRYQKUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2/c10-5-2-6-11-8-4-9-3-1-7-12-9/h1,3,7,11-12H,2,4-6,8H2.
What are the key properties of 3-chloro-N-[2-(1H-pyrrol-2-yl)ethyl]propan-1-amine?
3-chloro-N-[2-(1H-pyrrol-2-yl)ethyl]propan-1-amine has a molecular weight of 186.69 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(1H-pyrrol-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 115215842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).