methyl 3-[3-amino-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl]propanoate

C19H30N2O2 — CID 118310351

IUPACmethyl 3-[3-amino-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(NC2CC(C)CC(C)(C)C2)c(N)c1
InChIInChI=1S/C19H30N2O2/c1-13-9-15(12-19(2,3)11-13)21-17-7-5-14(10-16(17)20)6-8-18(22)23-4/h5,7,10,13,15,21H,6,8-9,11-12,20H2,1-4H3
InChIKeyQTKUPYUIWPHDSM-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.00
Rot. Bonds5

About methyl 3-[3-amino-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl]propanoate

methyl 3-[3-amino-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl]propanoate (PubChem CID 118310351) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is methyl 3-[3-amino-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-amino-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl]propanoate
PubChem CID118310351
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Namemethyl 3-[3-amino-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(NC2CC(C)CC(C)(C)C2)c(N)c1
InChIInChI=1S/C19H30N2O2/c1-13-9-15(12-19(2,3)11-13)21-17-7-5-14(10-16(17)20)6-8-18(22)23-4/h5,7,10,13,15,21H,6,8-9,11-12,20H2,1-4H3
InChIKeyQTKUPYUIWPHDSM-UHFFFAOYSA-N
XLogP4.00
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-amino-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl]propanoate?
The IUPAC name of methyl 3-[3-amino-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl]propanoate (CID 118310351) is methyl 3-[3-amino-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-amino-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-amino-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl]propanoate is COC(=O)CCc1ccc(NC2CC(C)CC(C)(C)C2)c(N)c1.
What is the InChIKey of methyl 3-[3-amino-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl]propanoate?
The InChIKey is QTKUPYUIWPHDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-13-9-15(12-19(2,3)11-13)21-17-7-5-14(10-16(17)20)6-8-18(22)23-4/h5,7,10,13,15,21H,6,8-9,11-12,20H2,1-4H3.
What are the key properties of methyl 3-[3-amino-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl]propanoate?
methyl 3-[3-amino-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl]propanoate has a molecular weight of 318.46 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-amino-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl]propanoate is sourced from PubChem (CID 118310351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).