methyl 3-amino-2-[2-(hydroxymethyl)azepan-1-yl]benzoate

C15H22N2O3 — CID 116636830

IUPACmethyl 3-amino-2-[2-(hydroxymethyl)azepan-1-yl]benzoate
SMILESCOC(=O)c1cccc(N)c1N1CCCCCC1CO
InChIInChI=1S/C15H22N2O3/c1-20-15(19)12-7-5-8-13(16)14(12)17-9-4-2-3-6-11(17)10-18/h5,7-8,11,18H,2-4,6,9-10,16H2,1H3
InChIKeyGALQPIBHSQXSBC-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.80
Rot. Bonds3

About methyl 3-amino-2-[2-(hydroxymethyl)azepan-1-yl]benzoate

methyl 3-amino-2-[2-(hydroxymethyl)azepan-1-yl]benzoate (PubChem CID 116636830) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 3-amino-2-[2-(hydroxymethyl)azepan-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[2-(hydroxymethyl)azepan-1-yl]benzoate
PubChem CID116636830
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namemethyl 3-amino-2-[2-(hydroxymethyl)azepan-1-yl]benzoate
SMILESCOC(=O)c1cccc(N)c1N1CCCCCC1CO
InChIInChI=1S/C15H22N2O3/c1-20-15(19)12-7-5-8-13(16)14(12)17-9-4-2-3-6-11(17)10-18/h5,7-8,11,18H,2-4,6,9-10,16H2,1H3
InChIKeyGALQPIBHSQXSBC-UHFFFAOYSA-N
XLogP1.80
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-(2-ethylpiperidin-1-yl)benzamide
CID 112578014
methyl 3-amino-2-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 112577545
methyl 2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]benzoate
CID 156874403
[1-(2,6-diethylphenyl)piperidin-2-yl]methanol
CID 117027992
methyl 5-amino-3-chloro-2-(2-ethylazepan-1-yl)benzoate
CID 107196659
3-amino-2-[2-(methylcarbamoyl)piperidin-1-yl]benzoic acid
CID 115934550
methyl 3-amino-2-(3,4-dihydro-2H-quinolin-1-yl)benzoate
CID 115934046
methyl 3-amino-2-(3-propylpyrrolidin-1-yl)benzoate
CID 113418468
methyl 3-amino-2-morpholin-4-ylbenzoate
CID 112577589
3-chloro-2-[2-(2-methoxyethyl)piperidin-1-yl]aniline
CID 163241524
[1-(5-amino-6-methoxy-2-pyridinyl)azepan-2-yl]methanol
CID 116633953
2-amino-3-[2-(hydroxymethyl)pyrrolidin-1-yl]benzamide
CID 115545034

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[2-(hydroxymethyl)azepan-1-yl]benzoate?
The IUPAC name of methyl 3-amino-2-[2-(hydroxymethyl)azepan-1-yl]benzoate (CID 116636830) is methyl 3-amino-2-[2-(hydroxymethyl)azepan-1-yl]benzoate.
What is the SMILES notation for methyl 3-amino-2-[2-(hydroxymethyl)azepan-1-yl]benzoate?
The canonical SMILES for methyl 3-amino-2-[2-(hydroxymethyl)azepan-1-yl]benzoate is COC(=O)c1cccc(N)c1N1CCCCCC1CO.
What is the InChIKey of methyl 3-amino-2-[2-(hydroxymethyl)azepan-1-yl]benzoate?
The InChIKey is GALQPIBHSQXSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-20-15(19)12-7-5-8-13(16)14(12)17-9-4-2-3-6-11(17)10-18/h5,7-8,11,18H,2-4,6,9-10,16H2,1H3.
What are the key properties of methyl 3-amino-2-[2-(hydroxymethyl)azepan-1-yl]benzoate?
methyl 3-amino-2-[2-(hydroxymethyl)azepan-1-yl]benzoate has a molecular weight of 278.35 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[2-(hydroxymethyl)azepan-1-yl]benzoate is sourced from PubChem (CID 116636830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).