methyl 2-amino-5-[(5-hydroxy-4-methylpentyl)amino]-3-methylbenzoate

C15H24N2O3 — CID 106154587

IUPACmethyl 2-amino-5-[(5-hydroxy-4-methylpentyl)amino]-3-methylbenzoate
SMILESCOC(=O)c1cc(NCCCC(C)CO)cc(C)c1N
InChIInChI=1S/C15H24N2O3/c1-10(9-18)5-4-6-17-12-7-11(2)14(16)13(8-12)15(19)20-3/h7-8,10,17-18H,4-6,9,16H2,1-3H3
InChIKeyJPUCHZCOBAAIPB-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.18
Rot. Bonds7

About methyl 2-amino-5-[(5-hydroxy-4-methylpentyl)amino]-3-methylbenzoate

methyl 2-amino-5-[(5-hydroxy-4-methylpentyl)amino]-3-methylbenzoate (PubChem CID 106154587) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is methyl 2-amino-5-[(5-hydroxy-4-methylpentyl)amino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-[(5-hydroxy-4-methylpentyl)amino]-3-methylbenzoate
PubChem CID106154587
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Namemethyl 2-amino-5-[(5-hydroxy-4-methylpentyl)amino]-3-methylbenzoate
SMILESCOC(=O)c1cc(NCCCC(C)CO)cc(C)c1N
InChIInChI=1S/C15H24N2O3/c1-10(9-18)5-4-6-17-12-7-11(2)14(16)13(8-12)15(19)20-3/h7-8,10,17-18H,4-6,9,16H2,1-3H3
InChIKeyJPUCHZCOBAAIPB-UHFFFAOYSA-N
XLogP2.18
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[(5-hydroxy-4-methylpentyl)amino]-3-methylbenzoate?
The IUPAC name of methyl 2-amino-5-[(5-hydroxy-4-methylpentyl)amino]-3-methylbenzoate (CID 106154587) is methyl 2-amino-5-[(5-hydroxy-4-methylpentyl)amino]-3-methylbenzoate.
What is the SMILES notation for methyl 2-amino-5-[(5-hydroxy-4-methylpentyl)amino]-3-methylbenzoate?
The canonical SMILES for methyl 2-amino-5-[(5-hydroxy-4-methylpentyl)amino]-3-methylbenzoate is COC(=O)c1cc(NCCCC(C)CO)cc(C)c1N.
What is the InChIKey of methyl 2-amino-5-[(5-hydroxy-4-methylpentyl)amino]-3-methylbenzoate?
The InChIKey is JPUCHZCOBAAIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-10(9-18)5-4-6-17-12-7-11(2)14(16)13(8-12)15(19)20-3/h7-8,10,17-18H,4-6,9,16H2,1-3H3.
What are the key properties of methyl 2-amino-5-[(5-hydroxy-4-methylpentyl)amino]-3-methylbenzoate?
methyl 2-amino-5-[(5-hydroxy-4-methylpentyl)amino]-3-methylbenzoate has a molecular weight of 280.37 g/mol, XLogP of 2.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[(5-hydroxy-4-methylpentyl)amino]-3-methylbenzoate is sourced from PubChem (CID 106154587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).