ethane;4-(methylamino)cyclohexane-1-carboxylic acid;prop-1-ene

C13H27NO2 — CID 143285919

IUPACethane;4-(methylamino)cyclohexane-1-carboxylic acid;prop-1-ene
SMILESC=CC.CC.CNC1CCC(C(=O)O)CC1
InChIInChI=1S/C8H15NO2.C3H6.C2H6/c1-9-7-4-2-6(3-5-7)8(10)11;1-3-2;1-2/h6-7,9H,2-5H2,1H3,(H,10,11);3H,1H2,2H3;1-2H3
InChIKeyINMSMUCMPZJCDJ-UHFFFAOYSA-N
MW229.36 g/mol
LogP3.07
Rot. Bonds2

About ethane;4-(methylamino)cyclohexane-1-carboxylic acid;prop-1-ene

ethane;4-(methylamino)cyclohexane-1-carboxylic acid;prop-1-ene (PubChem CID 143285919) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is ethane;4-(methylamino)cyclohexane-1-carboxylic acid;prop-1-ene.

Molecular Properties

Compound Nameethane;4-(methylamino)cyclohexane-1-carboxylic acid;prop-1-ene
PubChem CID143285919
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Nameethane;4-(methylamino)cyclohexane-1-carboxylic acid;prop-1-ene
SMILESC=CC.CC.CNC1CCC(C(=O)O)CC1
InChIInChI=1S/C8H15NO2.C3H6.C2H6/c1-9-7-4-2-6(3-5-7)8(10)11;1-3-2;1-2/h6-7,9H,2-5H2,1H3,(H,10,11);3H,1H2,2H3;1-2H3
InChIKeyINMSMUCMPZJCDJ-UHFFFAOYSA-N
XLogP3.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(Hexadecylamino)cyclohexane-1-carboxylic acid
CID 44279625
Cis-4-(methylamino)cyclohexanecarboxylic acid
CID 429561
4-[(1-Prop-2-enylcyclopentyl)methylamino]cyclohexane-1-carboxylic acid
CID 122035113
4-Methylaminocyclohexane-1-carboxylic acid
CID 24197306
4-(2-Fluoroethylamino)cyclohexane-1-carboxylic acid
CID 80695255
4-(3-Fluoropropylamino)cyclohexane-1-carboxylic acid
CID 81114237
4,4'-Iminodicyclohexanecarboxylic acid
CID 90478385
4-(6,6,6-Trifluorohexan-2-ylamino)cyclohexane-1-carboxylic acid
CID 116536174
4-(2-Methylpropylamino)cyclohexane-1-carboxylic acid
CID 9899122
4-(Propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 9964276
4-(Methylazaniumyl)cyclohexane-1-carboxylate
CID 36688288
4-(Butylamino)cyclohexanecarboxylic acid
CID 43833931

Frequently Asked Questions

What is the IUPAC name of ethane;4-(methylamino)cyclohexane-1-carboxylic acid;prop-1-ene?
The IUPAC name of ethane;4-(methylamino)cyclohexane-1-carboxylic acid;prop-1-ene (CID 143285919) is ethane;4-(methylamino)cyclohexane-1-carboxylic acid;prop-1-ene.
What is the SMILES notation for ethane;4-(methylamino)cyclohexane-1-carboxylic acid;prop-1-ene?
The canonical SMILES for ethane;4-(methylamino)cyclohexane-1-carboxylic acid;prop-1-ene is C=CC.CC.CNC1CCC(C(=O)O)CC1.
What is the InChIKey of ethane;4-(methylamino)cyclohexane-1-carboxylic acid;prop-1-ene?
The InChIKey is INMSMUCMPZJCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2.C3H6.C2H6/c1-9-7-4-2-6(3-5-7)8(10)11;1-3-2;1-2/h6-7,9H,2-5H2,1H3,(H,10,11);3H,1H2,2H3;1-2H3.
What are the key properties of ethane;4-(methylamino)cyclohexane-1-carboxylic acid;prop-1-ene?
ethane;4-(methylamino)cyclohexane-1-carboxylic acid;prop-1-ene has a molecular weight of 229.36 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(methylamino)cyclohexane-1-carboxylic acid;prop-1-ene is sourced from PubChem (CID 143285919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).