methyl 3-[5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate

C20H32N2O2 — CID 118310607

IUPACmethyl 3-[5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate
SMILESCOC(=O)CCc1cc(N)c(N[C@H]2C[C@@H](C)CC(C)(C)C2)cc1C
InChIInChI=1S/C20H32N2O2/c1-13-8-16(12-20(3,4)11-13)22-18-9-14(2)15(10-17(18)21)6-7-19(23)24-5/h9-10,13,16,22H,6-8,11-12,21H2,1-5H3/t13-,16+/m1/s1
InChIKeyGPYRSUKNQFFHMX-CJNGLKHVSA-N
MW332.49 g/mol
LogP4.31
Rot. Bonds5

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

methyl 3-[5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate (PubChem CID 118310607) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is methyl 3-[5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate
PubChem CID118310607
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Namemethyl 3-[5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate
SMILESCOC(=O)CCc1cc(N)c(N[C@H]2C[C@@H](C)CC(C)(C)C2)cc1C
InChIInChI=1S/C20H32N2O2/c1-13-8-16(12-20(3,4)11-13)22-18-9-14(2)15(10-17(18)21)6-7-19(23)24-5/h9-10,13,16,22H,6-8,11-12,21H2,1-5H3/t13-,16+/m1/s1
InChIKeyGPYRSUKNQFFHMX-CJNGLKHVSA-N
XLogP4.31
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 118577400
CID 118577400
CID 155295537
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CID 66822396
CID 66822396
CID 68620269
CID 68620269
CID 90458489
CID 90458489
CID 90458692
CID 90458692
CID 90458792
CID 90458792
CID 90459196
CID 90459196
CID 90464891
CID 90464891
CID 117614154
CID 117614154
CID 117614232
CID 117614232
CID 117614390
CID 117614390

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate?
The IUPAC name of methyl 3-[5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate (CID 118310607) is methyl 3-[5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate.
What is the SMILES notation for methyl 3-[5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate?
The canonical SMILES for methyl 3-[5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate is COC(=O)CCc1cc(N)c(N[C@H]2C[C@@H](C)CC(C)(C)C2)cc1C.
What is the InChIKey of methyl 3-[5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate?
The InChIKey is GPYRSUKNQFFHMX-CJNGLKHVSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-13-8-16(12-20(3,4)11-13)22-18-9-14(2)15(10-17(18)21)6-7-19(23)24-5/h9-10,13,16,22H,6-8,11-12,21H2,1-5H3/t13-,16+/m1/s1.
What are the key properties of methyl 3-[5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate?
methyl 3-[5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate has a molecular weight of 332.49 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate is sourced from PubChem (CID 118310607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).