N-[(2-chlorocyclohexyl)methyl]-2-[(2-methylpropan-2-yl)oxy]ethanamine

C13H26ClNO — CID 112591784

IUPACN-[(2-chlorocyclohexyl)methyl]-2-[(2-methylpropan-2-yl)oxy]ethanamine
SMILESCC(C)(C)OCCNCC1CCCCC1Cl
InChIInChI=1S/C13H26ClNO/c1-13(2,3)16-9-8-15-10-11-6-4-5-7-12(11)14/h11-12,15H,4-10H2,1-3H3
InChIKeyQMPKALLPMNOPLN-UHFFFAOYSA-N
MW247.81 g/mol
LogP3.19
Rot. Bonds5

About N-[(2-chlorocyclohexyl)methyl]-2-[(2-methylpropan-2-yl)oxy]ethanamine

N-[(2-chlorocyclohexyl)methyl]-2-[(2-methylpropan-2-yl)oxy]ethanamine (PubChem CID 112591784) has the molecular formula C13H26ClNO and a molecular weight of 247.81 g/mol. Its IUPAC name is N-[(2-chlorocyclohexyl)methyl]-2-[(2-methylpropan-2-yl)oxy]ethanamine.

Molecular Properties

Compound NameN-[(2-chlorocyclohexyl)methyl]-2-[(2-methylpropan-2-yl)oxy]ethanamine
PubChem CID112591784
Molecular FormulaC13H26ClNO
Molecular Weight247.81 g/mol
Exact Mass247.17
IUPAC NameN-[(2-chlorocyclohexyl)methyl]-2-[(2-methylpropan-2-yl)oxy]ethanamine
SMILESCC(C)(C)OCCNCC1CCCCC1Cl
InChIInChI=1S/C13H26ClNO/c1-13(2,3)16-9-8-15-10-11-6-4-5-7-12(11)14/h11-12,15H,4-10H2,1-3H3
InChIKeyQMPKALLPMNOPLN-UHFFFAOYSA-N
XLogP3.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.81
LogP ≤ 53.19
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'}

Analyze N-[(2-chlorocyclohexyl)methyl]-2-[(2-methylpropan-2-yl)oxy]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]cyclohexane
CID 112591275
N-[(2-chlorocyclohexyl)methyl]-2-(2-methylpropoxy)ethanamine
CID 106457684
1-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]cyclopentane
CID 112591267
N-[(2-chlorocyclopentyl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 103413070
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[(2-methylpropan-2-yl)oxy]ethanamine
CID 112589102
2-[(2-methylpropan-2-yl)oxy]-N-(thiolan-2-ylmethyl)ethanamine
CID 112589289
N-[(2-chlorocyclohexyl)methyl]-3-phenoxypropan-1-amine
CID 65024952
N-[(2-chlorocyclopentyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 114526657
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-[(2-methylpropan-2-yl)oxy]ethanamine
CID 112588836
N-[(2-chlorocyclohexyl)methyl]-2-ethylbutan-1-amine
CID 82925040
N-[[2-(chloromethyl)cyclohexyl]methyl]-2-(3-methoxypropoxy)ethanamine
CID 103183994
2-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]cycloheptan-1-amine
CID 112589213

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorocyclohexyl)methyl]-2-[(2-methylpropan-2-yl)oxy]ethanamine?
The IUPAC name of N-[(2-chlorocyclohexyl)methyl]-2-[(2-methylpropan-2-yl)oxy]ethanamine (CID 112591784) is N-[(2-chlorocyclohexyl)methyl]-2-[(2-methylpropan-2-yl)oxy]ethanamine.
What is the SMILES notation for N-[(2-chlorocyclohexyl)methyl]-2-[(2-methylpropan-2-yl)oxy]ethanamine?
The canonical SMILES for N-[(2-chlorocyclohexyl)methyl]-2-[(2-methylpropan-2-yl)oxy]ethanamine is CC(C)(C)OCCNCC1CCCCC1Cl.
What is the InChIKey of N-[(2-chlorocyclohexyl)methyl]-2-[(2-methylpropan-2-yl)oxy]ethanamine?
The InChIKey is QMPKALLPMNOPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26ClNO/c1-13(2,3)16-9-8-15-10-11-6-4-5-7-12(11)14/h11-12,15H,4-10H2,1-3H3.
What are the key properties of N-[(2-chlorocyclohexyl)methyl]-2-[(2-methylpropan-2-yl)oxy]ethanamine?
N-[(2-chlorocyclohexyl)methyl]-2-[(2-methylpropan-2-yl)oxy]ethanamine has a molecular weight of 247.81 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorocyclohexyl)methyl]-2-[(2-methylpropan-2-yl)oxy]ethanamine is sourced from PubChem (CID 112591784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).