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

C40H64N4O4 — CID 161282388

IUPACmethyl 3-[5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate;methyl 3-[5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate
SMILESCOC(=O)CCc1cc(N)c(N[C@@H]2C[C@H](C)CC(C)(C)C2)cc1C.COC(=O)CCc1cc(N)c(N[C@H]2C[C@@H](C)CC(C)(C)C2)cc1C
InChIInChI=1S/2C20H32N2O2/c2*1-13-8-16(12-20(3,4)11-13)22-18-9-14(2)15(10-17(18)21)6-7-19(23)24-5/h2*9-10,13,16,22H,6-8,11-12,21H2,1-5H3/t2*13-,16+/m10/s1
InChIKeyVFGLXXZZKGMLIK-YWZNMANXSA-N
MW664.98 g/mol
LogP8.62
Rot. Bonds10

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

methyl 3-[5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate;methyl 3-[5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate (PubChem CID 161282388) has the molecular formula C40H64N4O4 and a molecular weight of 664.98 g/mol. Its IUPAC name is methyl 3-[5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate;methyl 3-[5-amino-2-methyl-4-[[(1R,5R)-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;methyl 3-[5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate
PubChem CID161282388
Molecular FormulaC40H64N4O4
Molecular Weight664.98 g/mol
Exact Mass664.49
IUPAC Namemethyl 3-[5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate;methyl 3-[5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate
SMILESCOC(=O)CCc1cc(N)c(N[C@@H]2C[C@H](C)CC(C)(C)C2)cc1C.COC(=O)CCc1cc(N)c(N[C@H]2C[C@@H](C)CC(C)(C)C2)cc1C
InChIInChI=1S/2C20H32N2O2/c2*1-13-8-16(12-20(3,4)11-13)22-18-9-14(2)15(10-17(18)21)6-7-19(23)24-5/h2*9-10,13,16,22H,6-8,11-12,21H2,1-5H3/t2*13-,16+/m10/s1
InChIKeyVFGLXXZZKGMLIK-YWZNMANXSA-N
XLogP8.62
TPSA128.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.98
LogP ≤ 58.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-[5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate;methyl 3-[5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate
CID 118310607
methyl 2-[5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]acetate
CID 118318649
methyl 5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]benzoate
CID 118311068
methyl 5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate;methyl 5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]benzoate
CID 160757381
1,4-dioxane;methyl 3-[3-amino-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate;dihydrochloride
CID 159396924
[5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl] acetate
CID 175168816
methyl 4-amino-3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate
CID 130363778
2-[3-amino-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]acetic acid
CID 118310740
2-[3-amino-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenoxy]acetic acid
CID 118310326
4-[3-amino-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenoxy]butanoic acid
CID 118310276
4-bromo-2-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzene-1,2-diamine
CID 130201997
methyl 2-[(3,3,5-trimethylcyclohexyl)amino]benzoate
CID 43321992

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;methyl 3-[5-amino-2-methyl-4-[[(1R,5R)-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;methyl 3-[5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate (CID 161282388) is methyl 3-[5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate;methyl 3-[5-amino-2-methyl-4-[[(1R,5R)-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;methyl 3-[5-amino-2-methyl-4-[[(1R,5R)-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;methyl 3-[5-amino-2-methyl-4-[[(1R,5R)-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.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;methyl 3-[5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate?
The InChIKey is VFGLXXZZKGMLIK-YWZNMANXSA-N. The full InChI is InChI=1S/2C20H32N2O2/c2*1-13-8-16(12-20(3,4)11-13)22-18-9-14(2)15(10-17(18)21)6-7-19(23)24-5/h2*9-10,13,16,22H,6-8,11-12,21H2,1-5H3/t2*13-,16+/m10/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-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate?
methyl 3-[5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate;methyl 3-[5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate has a molecular weight of 664.98 g/mol, XLogP of 8.62, 10 rotatable bonds, 4 hydrogen bond donors, and 8 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;methyl 3-[5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate is sourced from PubChem (CID 161282388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).