N-[(3-chlorocyclopentyl)methyl]-2-(3-methylbutoxy)ethanamine

C13H26ClNO — CID 106121063

IUPACN-[(3-chlorocyclopentyl)methyl]-2-(3-methylbutoxy)ethanamine
SMILESCC(C)CCOCCNCC1CCC(Cl)C1
InChIInChI=1S/C13H26ClNO/c1-11(2)5-7-16-8-6-15-10-12-3-4-13(14)9-12/h11-13,15H,3-10H2,1-2H3
InChIKeyISMNGLLDSZNGPM-UHFFFAOYSA-N
MW247.81 g/mol
LogP3.05
Rot. Bonds8

About N-[(3-chlorocyclopentyl)methyl]-2-(3-methylbutoxy)ethanamine

N-[(3-chlorocyclopentyl)methyl]-2-(3-methylbutoxy)ethanamine (PubChem CID 106121063) has the molecular formula C13H26ClNO and a molecular weight of 247.81 g/mol. Its IUPAC name is N-[(3-chlorocyclopentyl)methyl]-2-(3-methylbutoxy)ethanamine.

Molecular Properties

Compound NameN-[(3-chlorocyclopentyl)methyl]-2-(3-methylbutoxy)ethanamine
PubChem CID106121063
Molecular FormulaC13H26ClNO
Molecular Weight247.81 g/mol
Exact Mass247.17
IUPAC NameN-[(3-chlorocyclopentyl)methyl]-2-(3-methylbutoxy)ethanamine
SMILESCC(C)CCOCCNCC1CCC(Cl)C1
InChIInChI=1S/C13H26ClNO/c1-11(2)5-7-16-8-6-15-10-12-3-4-13(14)9-12/h11-13,15H,3-10H2,1-2H3
InChIKeyISMNGLLDSZNGPM-UHFFFAOYSA-N
XLogP3.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.81
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(cyclohexylmethyl)-2-(3-methylbutoxy)ethanamine
CID 61483668
3-[[2-(3-methylbutoxy)ethylamino]methyl]cyclobutan-1-ol
CID 66006380
N-[(3-chlorocyclopentyl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 106121284
N-[(3-chlorocyclopentyl)methyl]-2-propan-2-ylsulfonylethanamine
CID 106121423
N-[(3-chlorocyclobutyl)methyl]-2-ethoxyethanamine
CID 66007358
N-[2-(2-cyclopropylethoxy)ethyl]-4-methylpentan-1-amine
CID 106206257
3-chloro-N-(cyclopropylmethyl)butan-1-amine
CID 65025281
N-cyclopropyl-4-[2-(3-methylbutoxy)ethylamino]butanamide
CID 79394303
2-(3-methylbutoxy)-N-(thiolan-2-ylmethyl)ethanamine
CID 80585393
1-(cyclopropylmethyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111868128
N-[(3-chlorocyclobutyl)methyl]-3-ethoxypropan-1-amine
CID 66004138
2-(3-methylbutoxy)-N-(piperidin-2-ylmethyl)ethanamine
CID 106633835

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorocyclopentyl)methyl]-2-(3-methylbutoxy)ethanamine?
The IUPAC name of N-[(3-chlorocyclopentyl)methyl]-2-(3-methylbutoxy)ethanamine (CID 106121063) is N-[(3-chlorocyclopentyl)methyl]-2-(3-methylbutoxy)ethanamine.
What is the SMILES notation for N-[(3-chlorocyclopentyl)methyl]-2-(3-methylbutoxy)ethanamine?
The canonical SMILES for N-[(3-chlorocyclopentyl)methyl]-2-(3-methylbutoxy)ethanamine is CC(C)CCOCCNCC1CCC(Cl)C1.
What is the InChIKey of N-[(3-chlorocyclopentyl)methyl]-2-(3-methylbutoxy)ethanamine?
The InChIKey is ISMNGLLDSZNGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26ClNO/c1-11(2)5-7-16-8-6-15-10-12-3-4-13(14)9-12/h11-13,15H,3-10H2,1-2H3.
What are the key properties of N-[(3-chlorocyclopentyl)methyl]-2-(3-methylbutoxy)ethanamine?
N-[(3-chlorocyclopentyl)methyl]-2-(3-methylbutoxy)ethanamine has a molecular weight of 247.81 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorocyclopentyl)methyl]-2-(3-methylbutoxy)ethanamine is sourced from PubChem (CID 106121063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).