N-(2-chloroethyl)-N-[2-(2-methylimidazol-1-yl)ethyl]cyclobutanamine

C12H20ClN3 — CID 102861371

IUPACN-(2-chloroethyl)-N-[2-(2-methylimidazol-1-yl)ethyl]cyclobutanamine
SMILESCc1nccn1CCN(CCCl)C1CCC1
InChIInChI=1S/C12H20ClN3/c1-11-14-6-8-15(11)9-10-16(7-5-13)12-3-2-4-12/h6,8,12H,2-5,7,9-10H2,1H3
InChIKeyONUBOVQMEMHMLH-UHFFFAOYSA-N
MW241.77 g/mol
LogP2.28
Rot. Bonds6

About N-(2-chloroethyl)-N-[2-(2-methylimidazol-1-yl)ethyl]cyclobutanamine

N-(2-chloroethyl)-N-[2-(2-methylimidazol-1-yl)ethyl]cyclobutanamine (PubChem CID 102861371) has the molecular formula C12H20ClN3 and a molecular weight of 241.77 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-[2-(2-methylimidazol-1-yl)ethyl]cyclobutanamine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-[2-(2-methylimidazol-1-yl)ethyl]cyclobutanamine
PubChem CID102861371
Molecular FormulaC12H20ClN3
Molecular Weight241.77 g/mol
Exact Mass241.13
IUPAC NameN-(2-chloroethyl)-N-[2-(2-methylimidazol-1-yl)ethyl]cyclobutanamine
SMILESCc1nccn1CCN(CCCl)C1CCC1
InChIInChI=1S/C12H20ClN3/c1-11-14-6-8-15(11)9-10-16(7-5-13)12-3-2-4-12/h6,8,12H,2-5,7,9-10H2,1H3
InChIKeyONUBOVQMEMHMLH-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
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

N-ethyl-N-[2-(2-methylimidazol-1-yl)ethyl]piperidin-4-amine
CID 54961313
3-[cyclopropyl-[2-(2-methylimidazol-1-yl)ethyl]amino]-N'-hydroxypropanimidamide
CID 54997728
N-ethyl-N-[2-(2-methylimidazol-1-yl)ethyl]azetidin-3-amine
CID 66183472
N-[2-(2-methylimidazol-1-yl)ethyl]-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
CID 61493402
N-methyl-2-(2-methylimidazol-1-yl)-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106614105
1-[2-[2-(3-chloropropyl)pyrrolidin-1-yl]ethyl]-2-methylimidazole
CID 63388388
1-[2-[3-chloropropyl(cyclobutyl)amino]ethyl]pyridin-2-one
CID 102860438
1-methyl-4-[1-[2-(2-methylimidazol-1-yl)ethyl]imidazol-2-yl]piperidine
CID 56861899
3-[[cyclopropyl-[3-(2-methylimidazol-1-yl)propyl]amino]methyl]phenol
CID 91838680
1-[2-(2-methylimidazol-1-yl)ethyl]piperidine
CID 61225679
N-[4-(2-methylimidazol-1-yl)butyl]cyclopentanamine
CID 115654607
N,N-bis(2-chloroethyl)cyclooctanamine
CID 11075940

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-[2-(2-methylimidazol-1-yl)ethyl]cyclobutanamine?
The IUPAC name of N-(2-chloroethyl)-N-[2-(2-methylimidazol-1-yl)ethyl]cyclobutanamine (CID 102861371) is N-(2-chloroethyl)-N-[2-(2-methylimidazol-1-yl)ethyl]cyclobutanamine.
What is the SMILES notation for N-(2-chloroethyl)-N-[2-(2-methylimidazol-1-yl)ethyl]cyclobutanamine?
The canonical SMILES for N-(2-chloroethyl)-N-[2-(2-methylimidazol-1-yl)ethyl]cyclobutanamine is Cc1nccn1CCN(CCCl)C1CCC1.
What is the InChIKey of N-(2-chloroethyl)-N-[2-(2-methylimidazol-1-yl)ethyl]cyclobutanamine?
The InChIKey is ONUBOVQMEMHMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3/c1-11-14-6-8-15(11)9-10-16(7-5-13)12-3-2-4-12/h6,8,12H,2-5,7,9-10H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-[2-(2-methylimidazol-1-yl)ethyl]cyclobutanamine?
N-(2-chloroethyl)-N-[2-(2-methylimidazol-1-yl)ethyl]cyclobutanamine has a molecular weight of 241.77 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-[2-(2-methylimidazol-1-yl)ethyl]cyclobutanamine is sourced from PubChem (CID 102861371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).