1-[3-[3-(2-chloroethyl)pyrrolidin-1-yl]propyl]imidazole

C12H20ClN3 — CID 114800577

IUPAC1-[3-[3-(2-chloroethyl)pyrrolidin-1-yl]propyl]imidazole
SMILESClCCC1CCN(CCCn2ccnc2)C1
InChIInChI=1S/C12H20ClN3/c13-4-2-12-3-8-15(10-12)6-1-7-16-9-5-14-11-16/h5,9,11-12H,1-4,6-8,10H2
InChIKeyIOQKJOZCXVWVCL-UHFFFAOYSA-N
MW241.77 g/mol
LogP2.22
Rot. Bonds6

About 1-[3-[3-(2-chloroethyl)pyrrolidin-1-yl]propyl]imidazole

1-[3-[3-(2-chloroethyl)pyrrolidin-1-yl]propyl]imidazole (PubChem CID 114800577) has the molecular formula C12H20ClN3 and a molecular weight of 241.77 g/mol. Its IUPAC name is 1-[3-[3-(2-chloroethyl)pyrrolidin-1-yl]propyl]imidazole.

Molecular Properties

Compound Name1-[3-[3-(2-chloroethyl)pyrrolidin-1-yl]propyl]imidazole
PubChem CID114800577
Molecular FormulaC12H20ClN3
Molecular Weight241.77 g/mol
Exact Mass241.13
IUPAC Name1-[3-[3-(2-chloroethyl)pyrrolidin-1-yl]propyl]imidazole
SMILESClCCC1CCN(CCCn2ccnc2)C1
InChIInChI=1S/C12H20ClN3/c13-4-2-12-3-8-15(10-12)6-1-7-16-9-5-14-11-16/h5,9,11-12H,1-4,6-8,10H2
InChIKeyIOQKJOZCXVWVCL-UHFFFAOYSA-N
XLogP2.22
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.77
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(3-imidazol-1-ylpropyl)pyrrolidin-3-ol
CID 79031633
3-chloro-1-(3-imidazol-1-ylpropyl)-4-methylpiperidine
CID 102960102
[1-(3-imidazol-1-ylpropyl)piperidin-3-yl]methanamine
CID 61493085
[1-(2-imidazol-1-ylethyl)pyrrolidin-3-yl]methanamine
CID 61462956
(3R)-1-(2-imidazol-1-ylethyl)pyrrolidin-3-amine
CID 94340676
4-(2-imidazol-1-ylethyl)-1-octadecylpiperidine;dihydrochloride
CID 23052324
1-(3-chloropropyl)imidazole;hydrochloride
CID 75539477
3-[3-(2-chloroethyl)pyrrolidin-1-yl]-N,N-dimethylpropan-1-amine
CID 114800653
3-(2-chloroethyl)-1-(3-methylsulfanylpropyl)pyrrolidine
CID 114800524
1-[3-[3-(4-methoxyphenyl)pyrrolidin-1-yl]propyl]imidazole
CID 75483244
1-(3-imidazol-1-ylpropyl)-4-propylpiperazine
CID 174856512
1-[1-(3-imidazol-1-ylpropyl)piperidin-4-yl]-N-methylethanamine
CID 63853072

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(2-chloroethyl)pyrrolidin-1-yl]propyl]imidazole?
The IUPAC name of 1-[3-[3-(2-chloroethyl)pyrrolidin-1-yl]propyl]imidazole (CID 114800577) is 1-[3-[3-(2-chloroethyl)pyrrolidin-1-yl]propyl]imidazole.
What is the SMILES notation for 1-[3-[3-(2-chloroethyl)pyrrolidin-1-yl]propyl]imidazole?
The canonical SMILES for 1-[3-[3-(2-chloroethyl)pyrrolidin-1-yl]propyl]imidazole is ClCCC1CCN(CCCn2ccnc2)C1.
What is the InChIKey of 1-[3-[3-(2-chloroethyl)pyrrolidin-1-yl]propyl]imidazole?
The InChIKey is IOQKJOZCXVWVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3/c13-4-2-12-3-8-15(10-12)6-1-7-16-9-5-14-11-16/h5,9,11-12H,1-4,6-8,10H2.
What are the key properties of 1-[3-[3-(2-chloroethyl)pyrrolidin-1-yl]propyl]imidazole?
1-[3-[3-(2-chloroethyl)pyrrolidin-1-yl]propyl]imidazole has a molecular weight of 241.77 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(2-chloroethyl)pyrrolidin-1-yl]propyl]imidazole is sourced from PubChem (CID 114800577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).