trans-(1S,2S)-N-[2-(2-methoxyethoxy)ethyl]-2,4,4-trimethylcyclopentan-1-amine

C13H27NO2 — CID 99836182

IUPACtrans-(1S,2S)-N-[2-(2-methoxyethoxy)ethyl]-2,4,4-trimethylcyclopentan-1-amine
SMILESCOCCOCCN[C@H]1CC(C)(C)C[C@@H]1C
InChIInChI=1S/C13H27NO2/c1-11-9-13(2,3)10-12(11)14-5-6-16-8-7-15-4/h11-12,14H,5-10H2,1-4H3/t11-,12-/m0/s1
InChIKeyZIOLJGQXHSIMBU-RYUDHWBXSA-N
MW229.36 g/mol
LogP2.06
Rot. Bonds7

About trans-(1S,2S)-N-[2-(2-methoxyethoxy)ethyl]-2,4,4-trimethylcyclopentan-1-amine

trans-(1S,2S)-N-[2-(2-methoxyethoxy)ethyl]-2,4,4-trimethylcyclopentan-1-amine (PubChem CID 99836182) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is trans-(1S,2S)-N-[2-(2-methoxyethoxy)ethyl]-2,4,4-trimethylcyclopentan-1-amine.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[2-(2-methoxyethoxy)ethyl]-2,4,4-trimethylcyclopentan-1-amine
PubChem CID99836182
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Nametrans-(1S,2S)-N-[2-(2-methoxyethoxy)ethyl]-2,4,4-trimethylcyclopentan-1-amine
SMILESCOCCOCCN[C@H]1CC(C)(C)C[C@@H]1C
InChIInChI=1S/C13H27NO2/c1-11-9-13(2,3)10-12(11)14-5-6-16-8-7-15-4/h11-12,14H,5-10H2,1-4H3/t11-,12-/m0/s1
InChIKeyZIOLJGQXHSIMBU-RYUDHWBXSA-N
XLogP2.06
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-3-methylcyclopentan-1-amine
CID 64501211
N-(2-methoxyethyl)-2-methylcyclopentan-1-amine
CID 63278202
N-[2-(2-methoxyethoxy)ethyl]-2,4,4-trimethylcyclopentan-1-amine
CID 121518187
2,4,4-trimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentan-1-amine
CID 106662519
N-(2-ethoxyethyl)-3-ethylcyclopentan-1-amine
CID 64501469
N-(2-ethoxyethyl)-3-methylcyclopentan-1-amine
CID 64501470
3-methyl-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]cyclopentan-1-amine
CID 135211010
ethane;N-(2-ethoxyethyl)-3-methylcyclopentan-1-amine
CID 144507477
5-methyl-N-[2-(2-propoxyethoxy)ethyl]hexan-2-amine
CID 55232872
N-[2-(2-methoxyethoxy)ethyl]-5-methylhexan-2-amine
CID 61820753
N-[2-(2-methoxyethoxy)ethyl]-5-methylheptan-3-amine
CID 61820954
N-[2-(2-methoxyethoxy)ethyl]bicyclo[2.2.1]heptan-2-amine
CID 61821747

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[2-(2-methoxyethoxy)ethyl]-2,4,4-trimethylcyclopentan-1-amine?
The IUPAC name of trans-(1S,2S)-N-[2-(2-methoxyethoxy)ethyl]-2,4,4-trimethylcyclopentan-1-amine (CID 99836182) is trans-(1S,2S)-N-[2-(2-methoxyethoxy)ethyl]-2,4,4-trimethylcyclopentan-1-amine.
What is the SMILES notation for trans-(1S,2S)-N-[2-(2-methoxyethoxy)ethyl]-2,4,4-trimethylcyclopentan-1-amine?
The canonical SMILES for trans-(1S,2S)-N-[2-(2-methoxyethoxy)ethyl]-2,4,4-trimethylcyclopentan-1-amine is COCCOCCN[C@H]1CC(C)(C)C[C@@H]1C.
What is the InChIKey of trans-(1S,2S)-N-[2-(2-methoxyethoxy)ethyl]-2,4,4-trimethylcyclopentan-1-amine?
The InChIKey is ZIOLJGQXHSIMBU-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H27NO2/c1-11-9-13(2,3)10-12(11)14-5-6-16-8-7-15-4/h11-12,14H,5-10H2,1-4H3/t11-,12-/m0/s1.
What are the key properties of trans-(1S,2S)-N-[2-(2-methoxyethoxy)ethyl]-2,4,4-trimethylcyclopentan-1-amine?
trans-(1S,2S)-N-[2-(2-methoxyethoxy)ethyl]-2,4,4-trimethylcyclopentan-1-amine has a molecular weight of 229.36 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[2-(2-methoxyethoxy)ethyl]-2,4,4-trimethylcyclopentan-1-amine is sourced from PubChem (CID 99836182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).