N-(2-chloroethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]cyclobutanamine

C13H24ClNO — CID 102861197

IUPACN-(2-chloroethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]cyclobutanamine
SMILESCC1(C)CCC(CN(CCCl)C2CCC2)O1
InChIInChI=1S/C13H24ClNO/c1-13(2)7-6-12(16-13)10-15(9-8-14)11-4-3-5-11/h11-12H,3-10H2,1-2H3
InChIKeyQJTQHXVLXUJSHT-UHFFFAOYSA-N
MW245.79 g/mol
LogP3.04
Rot. Bonds5

About N-(2-chloroethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]cyclobutanamine

N-(2-chloroethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]cyclobutanamine (PubChem CID 102861197) has the molecular formula C13H24ClNO and a molecular weight of 245.79 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]cyclobutanamine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]cyclobutanamine
PubChem CID102861197
Molecular FormulaC13H24ClNO
Molecular Weight245.79 g/mol
Exact Mass245.15
IUPAC NameN-(2-chloroethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]cyclobutanamine
SMILESCC1(C)CCC(CN(CCCl)C2CCC2)O1
InChIInChI=1S/C13H24ClNO/c1-13(2)7-6-12(16-13)10-15(9-8-14)11-4-3-5-11/h11-12H,3-10H2,1-2H3
InChIKeyQJTQHXVLXUJSHT-UHFFFAOYSA-N
XLogP3.04
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.79
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]-2,2-difluoroethanamine
CID 107487840
N-(2-chloroethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]-2,2,2-trifluoroethanamine
CID 107488799
(1R,4S)-5-(2-chloroethyl)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane
CID 69418772
N-(2-chloroethyl)-N-(oxolan-2-ylmethyl)pentan-3-amine
CID 63387349
N-(2-chloroethyl)-N-(oxolan-2-ylmethyl)propan-2-amine
CID 63388013
N-[(3-chlorocyclobutyl)methyl]-N-methyl-1-(oxolan-2-yl)methanamine
CID 65997440
2-chloro-N-[(5,5-dimethyloxolan-2-yl)methyl]-N-methylcyclohexan-1-amine
CID 102637528
2-(Chloromethyl)-1-[(5,5-dimethyloxolan-2-yl)methyl]-3-methylpyrrolidine
CID 102784850
N-(3-chloropropyl)-N-(oxolan-2-ylmethyl)cyclobutanamine
CID 102860419
N-(3-chloropropyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]cyclobutanamine
CID 102860508
N-(2-chloroethyl)-N-(oxolan-2-ylmethyl)cyclobutanamine
CID 102861128
N-(2-chloroethyl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)propan-2-amine
CID 102900760

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]cyclobutanamine?
The IUPAC name of N-(2-chloroethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]cyclobutanamine (CID 102861197) is N-(2-chloroethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]cyclobutanamine.
What is the SMILES notation for N-(2-chloroethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]cyclobutanamine?
The canonical SMILES for N-(2-chloroethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]cyclobutanamine is CC1(C)CCC(CN(CCCl)C2CCC2)O1.
What is the InChIKey of N-(2-chloroethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]cyclobutanamine?
The InChIKey is QJTQHXVLXUJSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClNO/c1-13(2)7-6-12(16-13)10-15(9-8-14)11-4-3-5-11/h11-12H,3-10H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]cyclobutanamine?
N-(2-chloroethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]cyclobutanamine has a molecular weight of 245.79 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-[(5,5-dimethyloxolan-2-yl)methyl]cyclobutanamine is sourced from PubChem (CID 102861197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).