(4-methylcyclohexyl) 4-amino-3-methylbenzoate

C15H21NO2 — CID 61277831

IUPAC(4-methylcyclohexyl) 4-amino-3-methylbenzoate
SMILESCc1cc(C(=O)OC2CCC(C)CC2)ccc1N
InChIInChI=1S/C15H21NO2/c1-10-3-6-13(7-4-10)18-15(17)12-5-8-14(16)11(2)9-12/h5,8-10,13H,3-4,6-7,16H2,1-2H3
InChIKeyVJIMYZNCNBJECJ-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.31
Rot. Bonds2

About (4-methylcyclohexyl) 4-amino-3-methylbenzoate

(4-methylcyclohexyl) 4-amino-3-methylbenzoate (PubChem CID 61277831) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is (4-methylcyclohexyl) 4-amino-3-methylbenzoate.

Molecular Properties

Compound Name(4-methylcyclohexyl) 4-amino-3-methylbenzoate
PubChem CID61277831
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name(4-methylcyclohexyl) 4-amino-3-methylbenzoate
SMILESCc1cc(C(=O)OC2CCC(C)CC2)ccc1N
InChIInChI=1S/C15H21NO2/c1-10-3-6-13(7-4-10)18-15(17)12-5-8-14(16)11(2)9-12/h5,8-10,13H,3-4,6-7,16H2,1-2H3
InChIKeyVJIMYZNCNBJECJ-UHFFFAOYSA-N
XLogP3.31
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methylcyclohexyl) 3-amino-4-fluorobenzoate
CID 61276815
(4-methylcyclohexyl) 2-amino-5-chlorobenzoate
CID 63446664
(4-methylcyclohexyl) 3,5-diaminobenzoate
CID 61309628
cyclopentyl 3-amino-4-methylbenzoate
CID 61278814
(4-methylcyclohexyl) 2-amino-1,3-benzothiazole-6-carboxylate
CID 65348825
(4-methylcyclohexyl) 2-aminobenzoate
CID 543969
(4-ethylcyclohexyl) 3-amino-4-methylbenzoate
CID 64773835
(4-methylcyclohexyl) 4-amino-3,5-dichlorobenzoate
CID 82830800
(4,4-dimethylcyclohexyl) 3-amino-4-chlorobenzoate
CID 114341504
cyclopentyl 4-amino-3-ethoxybenzoate
CID 82057553
9H-fluoren-9-yl 4-amino-3-methylbenzoate
CID 91682868
(4-methylcyclohexyl) 5-aminopyridine-3-carboxylate
CID 63154166

Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl) 4-amino-3-methylbenzoate?
The IUPAC name of (4-methylcyclohexyl) 4-amino-3-methylbenzoate (CID 61277831) is (4-methylcyclohexyl) 4-amino-3-methylbenzoate.
What is the SMILES notation for (4-methylcyclohexyl) 4-amino-3-methylbenzoate?
The canonical SMILES for (4-methylcyclohexyl) 4-amino-3-methylbenzoate is Cc1cc(C(=O)OC2CCC(C)CC2)ccc1N.
What is the InChIKey of (4-methylcyclohexyl) 4-amino-3-methylbenzoate?
The InChIKey is VJIMYZNCNBJECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-10-3-6-13(7-4-10)18-15(17)12-5-8-14(16)11(2)9-12/h5,8-10,13H,3-4,6-7,16H2,1-2H3.
What are the key properties of (4-methylcyclohexyl) 4-amino-3-methylbenzoate?
(4-methylcyclohexyl) 4-amino-3-methylbenzoate has a molecular weight of 247.34 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl) 4-amino-3-methylbenzoate is sourced from PubChem (CID 61277831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).