4-(propan-2-ylamino)cyclohexane-1-carboxylic acid;1-[4-(propan-2-ylamino)cyclohexyl]ethenol

C21H40N2O3 — CID 159175696

IUPAC4-(propan-2-ylamino)cyclohexane-1-carboxylic acid;1-[4-(propan-2-ylamino)cyclohexyl]ethenol
SMILESC=C(O)C1CCC(NC(C)C)CC1.CC(C)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C11H21NO.C10H19NO2/c1-8(2)12-11-6-4-10(5-7-11)9(3)13;1-7(2)11-9-5-3-8(4-6-9)10(12)13/h8,10-13H,3-7H2,1-2H3;7-9,11H,3-6H2,1-2H3,(H,12,13)
InChIKeyKMGBOPUOMFADSX-UHFFFAOYSA-N
MW368.56 g/mol
LogP4.24
Rot. Bonds6

About 4-(propan-2-ylamino)cyclohexane-1-carboxylic acid;1-[4-(propan-2-ylamino)cyclohexyl]ethenol

4-(propan-2-ylamino)cyclohexane-1-carboxylic acid;1-[4-(propan-2-ylamino)cyclohexyl]ethenol (PubChem CID 159175696) has the molecular formula C21H40N2O3 and a molecular weight of 368.56 g/mol. Its IUPAC name is 4-(propan-2-ylamino)cyclohexane-1-carboxylic acid;1-[4-(propan-2-ylamino)cyclohexyl]ethenol.

Molecular Properties

Compound Name4-(propan-2-ylamino)cyclohexane-1-carboxylic acid;1-[4-(propan-2-ylamino)cyclohexyl]ethenol
PubChem CID159175696
Molecular FormulaC21H40N2O3
Molecular Weight368.56 g/mol
Exact Mass368.30
IUPAC Name4-(propan-2-ylamino)cyclohexane-1-carboxylic acid;1-[4-(propan-2-ylamino)cyclohexyl]ethenol
SMILESC=C(O)C1CCC(NC(C)C)CC1.CC(C)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C11H21NO.C10H19NO2/c1-8(2)12-11-6-4-10(5-7-11)9(3)13;1-7(2)11-9-5-3-8(4-6-9)10(12)13/h8,10-13H,3-7H2,1-2H3;7-9,11H,3-6H2,1-2H3,(H,12,13)
InChIKeyKMGBOPUOMFADSX-UHFFFAOYSA-N
XLogP4.24
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.56
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

4-(Hexadecylamino)cyclohexane-1-carboxylic acid
CID 44279625
4-[(1-Prop-2-enylcyclopentyl)methylamino]cyclohexane-1-carboxylic acid
CID 122035113
Ethane;4-(methylamino)cyclohexane-1-carboxylic acid;prop-1-ene
CID 143285919
4-(Propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 157422717
Methane;1-[1-(2-methylpropylamino)cyclopropyl]ethenol;bis(4-(propan-2-ylamino)cyclohexane-1-carboxylic acid);1-[4-(propan-2-ylamino)cyclohexyl]ethenol
CID 159681227
4-(tert-butylamino)cyclohexane-1-carboxylic acid;N-tert-butylcyclohex-3-en-1-amine
CID 160793218
4-(2-Methylprop-2-enylamino)cyclohexane-1-carboxylic acid
CID 60810362
4-(Decylamino)cyclohexane-1-carboxylic acid
CID 62222752
4-(But-3-en-2-ylamino)cyclohexane-1-carboxylic acid
CID 62383799
4-[(3-Methylcyclohexyl)amino]cyclohexane-1-carboxylic acid
CID 64251213
4-(But-3-enylamino)cyclohexane-1-carboxylic acid
CID 64313146
4-(Pent-4-enylamino)cyclohexane-1-carboxylic acid
CID 64313147

Frequently Asked Questions

What is the IUPAC name of 4-(propan-2-ylamino)cyclohexane-1-carboxylic acid;1-[4-(propan-2-ylamino)cyclohexyl]ethenol?
The IUPAC name of 4-(propan-2-ylamino)cyclohexane-1-carboxylic acid;1-[4-(propan-2-ylamino)cyclohexyl]ethenol (CID 159175696) is 4-(propan-2-ylamino)cyclohexane-1-carboxylic acid;1-[4-(propan-2-ylamino)cyclohexyl]ethenol.
What is the SMILES notation for 4-(propan-2-ylamino)cyclohexane-1-carboxylic acid;1-[4-(propan-2-ylamino)cyclohexyl]ethenol?
The canonical SMILES for 4-(propan-2-ylamino)cyclohexane-1-carboxylic acid;1-[4-(propan-2-ylamino)cyclohexyl]ethenol is C=C(O)C1CCC(NC(C)C)CC1.CC(C)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(propan-2-ylamino)cyclohexane-1-carboxylic acid;1-[4-(propan-2-ylamino)cyclohexyl]ethenol?
The InChIKey is KMGBOPUOMFADSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO.C10H19NO2/c1-8(2)12-11-6-4-10(5-7-11)9(3)13;1-7(2)11-9-5-3-8(4-6-9)10(12)13/h8,10-13H,3-7H2,1-2H3;7-9,11H,3-6H2,1-2H3,(H,12,13).
What are the key properties of 4-(propan-2-ylamino)cyclohexane-1-carboxylic acid;1-[4-(propan-2-ylamino)cyclohexyl]ethenol?
4-(propan-2-ylamino)cyclohexane-1-carboxylic acid;1-[4-(propan-2-ylamino)cyclohexyl]ethenol has a molecular weight of 368.56 g/mol, XLogP of 4.24, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propan-2-ylamino)cyclohexane-1-carboxylic acid;1-[4-(propan-2-ylamino)cyclohexyl]ethenol is sourced from PubChem (CID 159175696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).