[3-[(dihydroxyamino)oxymethyl]phenyl] 2-[1-(aminomethyl)cyclohexyl]acetate

C16H24N2O5 — CID 89021004

IUPAC[3-[(dihydroxyamino)oxymethyl]phenyl] 2-[1-(aminomethyl)cyclohexyl]acetate
SMILESNCC1(CC(=O)Oc2cccc(CON(O)O)c2)CCCCC1
InChIInChI=1S/C16H24N2O5/c17-12-16(7-2-1-3-8-16)10-15(19)23-14-6-4-5-13(9-14)11-22-18(20)21/h4-6,9,20-21H,1-3,7-8,10-12,17H2
InChIKeyXDKAAPWRZCRLLI-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.40
Rot. Bonds7

About [3-[(dihydroxyamino)oxymethyl]phenyl] 2-[1-(aminomethyl)cyclohexyl]acetate

[3-[(dihydroxyamino)oxymethyl]phenyl] 2-[1-(aminomethyl)cyclohexyl]acetate (PubChem CID 89021004) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is [3-[(dihydroxyamino)oxymethyl]phenyl] 2-[1-(aminomethyl)cyclohexyl]acetate.

Molecular Properties

Compound Name[3-[(dihydroxyamino)oxymethyl]phenyl] 2-[1-(aminomethyl)cyclohexyl]acetate
PubChem CID89021004
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Name[3-[(dihydroxyamino)oxymethyl]phenyl] 2-[1-(aminomethyl)cyclohexyl]acetate
SMILESNCC1(CC(=O)Oc2cccc(CON(O)O)c2)CCCCC1
InChIInChI=1S/C16H24N2O5/c17-12-16(7-2-1-3-8-16)10-15(19)23-14-6-4-5-13(9-14)11-22-18(20)21/h4-6,9,20-21H,1-3,7-8,10-12,17H2
InChIKeyXDKAAPWRZCRLLI-UHFFFAOYSA-N
XLogP2.40
TPSA105.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-[1-(aminomethyl)cyclohexyl]-3-(3-methoxyphenyl)propan-2-one
CID 116614341
2-[1-(aminomethyl)cyclohexyl]-N-[3-(methoxymethyl)phenyl]acetamide
CID 104677669
[2,3-di(propan-2-yl)phenyl] 2-[1-(aminomethyl)cyclohexyl]acetate
CID 175786067
[1-[(3-methoxyphenyl)methyl]cyclooctyl]methanamine
CID 80603141
2-[1-(aminomethyl)cyclohexyl]-N-(3-methoxyphenyl)-N-methylacetamide
CID 104678092
[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]carbonyl 2-[1-(aminomethyl)cyclohexyl]acetate
CID 56849135
2-[1-(aminomethyl)cyclohexyl]-N-[(3-bromophenyl)methyl]-N-methylacetamide
CID 104677898
phenyl 2-(1-hydroxycyclohexyl)acetate
CID 57448980
[3-[(dihydroxyamino)oxymethyl]phenyl]methyl formate
CID 89268115
[3-(aminomethyl)phenyl] propanoate
CID 174426533
phenyl N-[[1-(aminomethyl)cyclopentyl]methyl]carbamate
CID 113295201
2-[1-(aminomethyl)cyclohexyl]-1-(3-chlorophenyl)ethanone
CID 116614429

Frequently Asked Questions

What is the IUPAC name of [3-[(dihydroxyamino)oxymethyl]phenyl] 2-[1-(aminomethyl)cyclohexyl]acetate?
The IUPAC name of [3-[(dihydroxyamino)oxymethyl]phenyl] 2-[1-(aminomethyl)cyclohexyl]acetate (CID 89021004) is [3-[(dihydroxyamino)oxymethyl]phenyl] 2-[1-(aminomethyl)cyclohexyl]acetate.
What is the SMILES notation for [3-[(dihydroxyamino)oxymethyl]phenyl] 2-[1-(aminomethyl)cyclohexyl]acetate?
The canonical SMILES for [3-[(dihydroxyamino)oxymethyl]phenyl] 2-[1-(aminomethyl)cyclohexyl]acetate is NCC1(CC(=O)Oc2cccc(CON(O)O)c2)CCCCC1.
What is the InChIKey of [3-[(dihydroxyamino)oxymethyl]phenyl] 2-[1-(aminomethyl)cyclohexyl]acetate?
The InChIKey is XDKAAPWRZCRLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5/c17-12-16(7-2-1-3-8-16)10-15(19)23-14-6-4-5-13(9-14)11-22-18(20)21/h4-6,9,20-21H,1-3,7-8,10-12,17H2.
What are the key properties of [3-[(dihydroxyamino)oxymethyl]phenyl] 2-[1-(aminomethyl)cyclohexyl]acetate?
[3-[(dihydroxyamino)oxymethyl]phenyl] 2-[1-(aminomethyl)cyclohexyl]acetate has a molecular weight of 324.38 g/mol, XLogP of 2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(dihydroxyamino)oxymethyl]phenyl] 2-[1-(aminomethyl)cyclohexyl]acetate is sourced from PubChem (CID 89021004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).