methyl 4-amino-3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate

C17H26N2O2 — CID 130363778

IUPACmethyl 4-amino-3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate
SMILESCOC(=O)c1ccc(N)c(N[C@@H]2C[C@@H](C)CC(C)(C)C2)c1
InChIInChI=1S/C17H26N2O2/c1-11-7-13(10-17(2,3)9-11)19-15-8-12(16(20)21-4)5-6-14(15)18/h5-6,8,11,13,19H,7,9-10,18H2,1-4H3/t11-,13-/m1/s1
InChIKeyRBKOOAHDOLZZHE-DGCLKSJQSA-N
MW290.41 g/mol
LogP3.68
Rot. Bonds3

About methyl 4-amino-3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate

methyl 4-amino-3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate (PubChem CID 130363778) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is methyl 4-amino-3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate
PubChem CID130363778
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Namemethyl 4-amino-3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate
SMILESCOC(=O)c1ccc(N)c(N[C@@H]2C[C@@H](C)CC(C)(C)C2)c1
InChIInChI=1S/C17H26N2O2/c1-11-7-13(10-17(2,3)9-11)19-15-8-12(16(20)21-4)5-6-14(15)18/h5-6,8,11,13,19H,7,9-10,18H2,1-4H3/t11-,13-/m1/s1
InChIKeyRBKOOAHDOLZZHE-DGCLKSJQSA-N
XLogP3.68
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-amino-3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate with MolForge

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Related Compounds

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
methyl 4-amino-3-[(3-methylcyclohexyl)amino]benzoate
CID 82785054
methyl 2-[(3,3,5-trimethylcyclohexyl)amino]benzoate
CID 43321992
4-bromo-2-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzene-1,2-diamine
CID 130201997
methyl 2-[5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]acetate
CID 118318649
2-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzene-1,2-diamine
CID 118318364
[5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl] acetate
CID 175168816
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
methyl 3-[5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate
CID 118310607
methyl 2-chloro-5-[(3,3,5-trimethylcyclohexyl)amino]benzoate
CID 43672724
2-[3-amino-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]acetic acid
CID 118310740

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate?
The IUPAC name of methyl 4-amino-3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate (CID 130363778) is methyl 4-amino-3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate.
What is the SMILES notation for methyl 4-amino-3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate?
The canonical SMILES for methyl 4-amino-3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate is COC(=O)c1ccc(N)c(N[C@@H]2C[C@@H](C)CC(C)(C)C2)c1.
What is the InChIKey of methyl 4-amino-3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate?
The InChIKey is RBKOOAHDOLZZHE-DGCLKSJQSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-11-7-13(10-17(2,3)9-11)19-15-8-12(16(20)21-4)5-6-14(15)18/h5-6,8,11,13,19H,7,9-10,18H2,1-4H3/t11-,13-/m1/s1.
What are the key properties of methyl 4-amino-3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate?
methyl 4-amino-3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate has a molecular weight of 290.41 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate is sourced from PubChem (CID 130363778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).