(3-methylcyclohexyl) 3-(3-aminophenyl)propanoate

C16H23NO2 — CID 80701584

IUPAC(3-methylcyclohexyl) 3-(3-aminophenyl)propanoate
SMILESCC1CCCC(OC(=O)CCc2cccc(N)c2)C1
InChIInChI=1S/C16H23NO2/c1-12-4-2-7-15(10-12)19-16(18)9-8-13-5-3-6-14(17)11-13/h3,5-6,11-12,15H,2,4,7-10,17H2,1H3
InChIKeyFWNSFJGFILNSDY-UHFFFAOYSA-N
MW261.36 g/mol
LogP3.32
Rot. Bonds4

About (3-methylcyclohexyl) 3-(3-aminophenyl)propanoate

(3-methylcyclohexyl) 3-(3-aminophenyl)propanoate (PubChem CID 80701584) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is (3-methylcyclohexyl) 3-(3-aminophenyl)propanoate.

Molecular Properties

Compound Name(3-methylcyclohexyl) 3-(3-aminophenyl)propanoate
PubChem CID80701584
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name(3-methylcyclohexyl) 3-(3-aminophenyl)propanoate
SMILESCC1CCCC(OC(=O)CCc2cccc(N)c2)C1
InChIInChI=1S/C16H23NO2/c1-12-4-2-7-15(10-12)19-16(18)9-8-13-5-3-6-14(17)11-13/h3,5-6,11-12,15H,2,4,7-10,17H2,1H3
InChIKeyFWNSFJGFILNSDY-UHFFFAOYSA-N
XLogP3.32
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

oxolan-3-yl 3-(3-aminophenyl)propanoate
CID 80700797
(3-methylcyclohexyl) 3-(4-cyanophenyl)propanoate
CID 78828916
2-(3-aminophenyl)-N-[(1R,3R)-3-methylcyclohexyl]acetamide
CID 28689697
3-(3-aminophenyl)-1-(2,6-dimethylpiperidin-1-yl)propan-1-one
CID 43309137
cycloheptyl 2-(3-aminophenyl)acetate
CID 62499374
(3-methylcyclohexyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 78770616
(5-methyloxolan-2-yl)methyl 3-(3-aminophenyl)propanoate
CID 103137050
1-(3-aminophenyl)-N-(3-methylcyclohexyl)methanesulfonamide
CID 43317757
(3-methylcyclohexyl) 2-phenoxyacetate
CID 78838655
3-(3-aminophenyl)-1-(2,3,5-trimethylpiperidin-1-yl)propan-1-one
CID 114591852
[2-(cyclopentylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate
CID 80695406
(3-methylcyclohexyl) 2-(5-amino-2-pyridinyl)acetate
CID 107339974

Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexyl) 3-(3-aminophenyl)propanoate?
The IUPAC name of (3-methylcyclohexyl) 3-(3-aminophenyl)propanoate (CID 80701584) is (3-methylcyclohexyl) 3-(3-aminophenyl)propanoate.
What is the SMILES notation for (3-methylcyclohexyl) 3-(3-aminophenyl)propanoate?
The canonical SMILES for (3-methylcyclohexyl) 3-(3-aminophenyl)propanoate is CC1CCCC(OC(=O)CCc2cccc(N)c2)C1.
What is the InChIKey of (3-methylcyclohexyl) 3-(3-aminophenyl)propanoate?
The InChIKey is FWNSFJGFILNSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12-4-2-7-15(10-12)19-16(18)9-8-13-5-3-6-14(17)11-13/h3,5-6,11-12,15H,2,4,7-10,17H2,1H3.
What are the key properties of (3-methylcyclohexyl) 3-(3-aminophenyl)propanoate?
(3-methylcyclohexyl) 3-(3-aminophenyl)propanoate has a molecular weight of 261.36 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexyl) 3-(3-aminophenyl)propanoate is sourced from PubChem (CID 80701584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).