2-[methyl-[1-[(2-nitroanilino)methyl]cyclohexyl]amino]ethanol

C16H25N3O3 — CID 133313137

IUPAC2-[methyl-[1-[(2-nitroanilino)methyl]cyclohexyl]amino]ethanol
SMILESCN(CCO)C1(CNc2ccccc2[N+](=O)[O-])CCCCC1
InChIInChI=1S/C16H25N3O3/c1-18(11-12-20)16(9-5-2-6-10-16)13-17-14-7-3-4-8-15(14)19(21)22/h3-4,7-8,17,20H,2,5-6,9-13H2,1H3
InChIKeyVDOIOIMOAOXNGZ-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.63
Rot. Bonds7

About 2-[methyl-[1-[(2-nitroanilino)methyl]cyclohexyl]amino]ethanol

2-[methyl-[1-[(2-nitroanilino)methyl]cyclohexyl]amino]ethanol (PubChem CID 133313137) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-[methyl-[1-[(2-nitroanilino)methyl]cyclohexyl]amino]ethanol.

Molecular Properties

Compound Name2-[methyl-[1-[(2-nitroanilino)methyl]cyclohexyl]amino]ethanol
PubChem CID133313137
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name2-[methyl-[1-[(2-nitroanilino)methyl]cyclohexyl]amino]ethanol
SMILESCN(CCO)C1(CNc2ccccc2[N+](=O)[O-])CCCCC1
InChIInChI=1S/C16H25N3O3/c1-18(11-12-20)16(9-5-2-6-10-16)13-17-14-7-3-4-8-15(14)19(21)22/h3-4,7-8,17,20H,2,5-6,9-13H2,1H3
InChIKeyVDOIOIMOAOXNGZ-UHFFFAOYSA-N
XLogP2.63
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[1-[(2-nitroanilino)methyl]cyclohexyl]amino]ethanol?
The IUPAC name of 2-[methyl-[1-[(2-nitroanilino)methyl]cyclohexyl]amino]ethanol (CID 133313137) is 2-[methyl-[1-[(2-nitroanilino)methyl]cyclohexyl]amino]ethanol.
What is the SMILES notation for 2-[methyl-[1-[(2-nitroanilino)methyl]cyclohexyl]amino]ethanol?
The canonical SMILES for 2-[methyl-[1-[(2-nitroanilino)methyl]cyclohexyl]amino]ethanol is CN(CCO)C1(CNc2ccccc2[N+](=O)[O-])CCCCC1.
What is the InChIKey of 2-[methyl-[1-[(2-nitroanilino)methyl]cyclohexyl]amino]ethanol?
The InChIKey is VDOIOIMOAOXNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-18(11-12-20)16(9-5-2-6-10-16)13-17-14-7-3-4-8-15(14)19(21)22/h3-4,7-8,17,20H,2,5-6,9-13H2,1H3.
What are the key properties of 2-[methyl-[1-[(2-nitroanilino)methyl]cyclohexyl]amino]ethanol?
2-[methyl-[1-[(2-nitroanilino)methyl]cyclohexyl]amino]ethanol has a molecular weight of 307.39 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[1-[(2-nitroanilino)methyl]cyclohexyl]amino]ethanol is sourced from PubChem (CID 133313137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).