(3,5-dimethylcyclohexyl) 3-(ethylamino)propanoate

C13H25NO2 — CID 64732628

IUPAC(3,5-dimethylcyclohexyl) 3-(ethylamino)propanoate
SMILESCCNCCC(=O)OC1CC(C)CC(C)C1
InChIInChI=1S/C13H25NO2/c1-4-14-6-5-13(15)16-12-8-10(2)7-11(3)9-12/h10-12,14H,4-9H2,1-3H3
InChIKeyMJVBACKSLZNVPC-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.35
Rot. Bonds5

About (3,5-dimethylcyclohexyl) 3-(ethylamino)propanoate

(3,5-dimethylcyclohexyl) 3-(ethylamino)propanoate (PubChem CID 64732628) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is (3,5-dimethylcyclohexyl) 3-(ethylamino)propanoate.

Molecular Properties

Compound Name(3,5-dimethylcyclohexyl) 3-(ethylamino)propanoate
PubChem CID64732628
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name(3,5-dimethylcyclohexyl) 3-(ethylamino)propanoate
SMILESCCNCCC(=O)OC1CC(C)CC(C)C1
InChIInChI=1S/C13H25NO2/c1-4-14-6-5-13(15)16-12-8-10(2)7-11(3)9-12/h10-12,14H,4-9H2,1-3H3
InChIKeyMJVBACKSLZNVPC-UHFFFAOYSA-N
XLogP2.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.35
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

4-O-(3,5-dimethylcyclohexyl) 1-O-propyl butanedioate
CID 91702012
(3,5-dimethylcyclohexyl) 2-(methylamino)acetate
CID 64734569
(3,5-dimethylcyclohexyl) 2-(butan-2-ylamino)acetate
CID 64729440
[(3R,5S)-3,5-dimethylcyclohexyl] hydrogen carbonate
CID 67795036
(3,5-dimethylcyclohexyl) 3-(aminomethyl)pentanoate
CID 81073637
(4-methylcyclohexyl) 3-(propan-2-ylamino)propanoate
CID 61279656
3-(ethylamino)propanoic acid;hydrochloride
CID 86759576
(3,5-dimethylcyclohexyl) 2-[1-(sulfanylmethyl)cyclopropyl]acetate
CID 107018899
bis(3,5-dimethylcyclohexyl) (Z)-but-2-enedioate
CID 154928944
heptyl 3-(ethylamino)propanoate
CID 62328311
1-(3,5-dimethylcyclohexyl)-2-(ethylamino)ethanone
CID 116562629
(3,5-dimethylcyclohexyl) (2S,3S)-2-amino-3-methylpentanoate
CID 64731831

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylcyclohexyl) 3-(ethylamino)propanoate?
The IUPAC name of (3,5-dimethylcyclohexyl) 3-(ethylamino)propanoate (CID 64732628) is (3,5-dimethylcyclohexyl) 3-(ethylamino)propanoate.
What is the SMILES notation for (3,5-dimethylcyclohexyl) 3-(ethylamino)propanoate?
The canonical SMILES for (3,5-dimethylcyclohexyl) 3-(ethylamino)propanoate is CCNCCC(=O)OC1CC(C)CC(C)C1.
What is the InChIKey of (3,5-dimethylcyclohexyl) 3-(ethylamino)propanoate?
The InChIKey is MJVBACKSLZNVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-4-14-6-5-13(15)16-12-8-10(2)7-11(3)9-12/h10-12,14H,4-9H2,1-3H3.
What are the key properties of (3,5-dimethylcyclohexyl) 3-(ethylamino)propanoate?
(3,5-dimethylcyclohexyl) 3-(ethylamino)propanoate has a molecular weight of 227.35 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylcyclohexyl) 3-(ethylamino)propanoate is sourced from PubChem (CID 64732628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).