methyl 2-[5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]acetate

C19H30N2O2 — CID 118318649

IUPACmethyl 2-[5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1cc(N)c(N[C@@H]2C[C@H](C)CC(C)(C)C2)cc1C
InChIInChI=1S/C19H30N2O2/c1-12-6-15(11-19(3,4)10-12)21-17-7-13(2)14(8-16(17)20)9-18(22)23-5/h7-8,12,15,21H,6,9-11,20H2,1-5H3/t12-,15+/m0/s1
InChIKeyOWRWIVZEOOWBPQ-SWLSCSKDSA-N
MW318.46 g/mol
LogP3.92
Rot. Bonds4

About methyl 2-[5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]acetate

methyl 2-[5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]acetate (PubChem CID 118318649) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is methyl 2-[5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]acetate
PubChem CID118318649
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Namemethyl 2-[5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1cc(N)c(N[C@@H]2C[C@H](C)CC(C)(C)C2)cc1C
InChIInChI=1S/C19H30N2O2/c1-12-6-15(11-19(3,4)10-12)21-17-7-13(2)14(8-16(17)20)9-18(22)23-5/h7-8,12,15,21H,6,9-11,20H2,1-5H3/t12-,15+/m0/s1
InChIKeyOWRWIVZEOOWBPQ-SWLSCSKDSA-N
XLogP3.92
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.92
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 2-[5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]acetate (CID 118318649) is methyl 2-[5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]acetate is COC(=O)Cc1cc(N)c(N[C@@H]2C[C@H](C)CC(C)(C)C2)cc1C.
What is the InChIKey of methyl 2-[5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]acetate?
The InChIKey is OWRWIVZEOOWBPQ-SWLSCSKDSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-12-6-15(11-19(3,4)10-12)21-17-7-13(2)14(8-16(17)20)9-18(22)23-5/h7-8,12,15,21H,6,9-11,20H2,1-5H3/t12-,15+/m0/s1.
What are the key properties of methyl 2-[5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]acetate?
methyl 2-[5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]acetate has a molecular weight of 318.46 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]acetate is sourced from PubChem (CID 118318649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).