2-[[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methyl]-4-nitrophenol

C16H24N2O4 — CID 111974804

IUPAC2-[[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(CNCC2(CCO)CCCCC2)c1
InChIInChI=1S/C16H24N2O4/c19-9-8-16(6-2-1-3-7-16)12-17-11-13-10-14(18(21)22)4-5-15(13)20/h4-5,10,17,19-20H,1-3,6-9,11-12H2
InChIKeyUAULPSCGMKXTLK-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.72
Rot. Bonds7

About 2-[[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methyl]-4-nitrophenol

2-[[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methyl]-4-nitrophenol (PubChem CID 111974804) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-[[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methyl]-4-nitrophenol
PubChem CID111974804
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name2-[[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(CNCC2(CCO)CCCCC2)c1
InChIInChI=1S/C16H24N2O4/c19-9-8-16(6-2-1-3-7-16)12-17-11-13-10-14(18(21)22)4-5-15(13)20/h4-5,10,17,19-20H,1-3,6-9,11-12H2
InChIKeyUAULPSCGMKXTLK-UHFFFAOYSA-N
XLogP2.72
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-[[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methyl]-4-nitrophenol?
The IUPAC name of 2-[[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methyl]-4-nitrophenol (CID 111974804) is 2-[[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methyl]-4-nitrophenol.
What is the SMILES notation for 2-[[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methyl]-4-nitrophenol?
The canonical SMILES for 2-[[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methyl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(CNCC2(CCO)CCCCC2)c1.
What is the InChIKey of 2-[[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methyl]-4-nitrophenol?
The InChIKey is UAULPSCGMKXTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c19-9-8-16(6-2-1-3-7-16)12-17-11-13-10-14(18(21)22)4-5-15(13)20/h4-5,10,17,19-20H,1-3,6-9,11-12H2.
What are the key properties of 2-[[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methyl]-4-nitrophenol?
2-[[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methyl]-4-nitrophenol has a molecular weight of 308.38 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methyl]-4-nitrophenol is sourced from PubChem (CID 111974804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).