3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]cyclohexan-1-ol

C14H20N2O4 — CID 133437965

IUPAC3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]cyclohexan-1-ol
SMILESO=[N+]([O-])c1ccc(CO)cc1NCC1CCCC(O)C1
InChIInChI=1S/C14H20N2O4/c17-9-11-4-5-14(16(19)20)13(7-11)15-8-10-2-1-3-12(18)6-10/h4-5,7,10,12,15,17-18H,1-3,6,8-9H2
InChIKeyUOEDYGLRHUTGMR-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.05
Rot. Bonds5

About 3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]cyclohexan-1-ol

3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]cyclohexan-1-ol (PubChem CID 133437965) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]cyclohexan-1-ol
PubChem CID133437965
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]cyclohexan-1-ol
SMILESO=[N+]([O-])c1ccc(CO)cc1NCC1CCCC(O)C1
InChIInChI=1S/C14H20N2O4/c17-9-11-4-5-14(16(19)20)13(7-11)15-8-10-2-1-3-12(18)6-10/h4-5,7,10,12,15,17-18H,1-3,6,8-9H2
InChIKeyUOEDYGLRHUTGMR-UHFFFAOYSA-N
XLogP2.05
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.05
H-Bond Donors ≤ 53
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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Related Compounds

[3-(cyclopropylmethylamino)-4-nitrophenyl]methanol
CID 122539176
[4-nitro-3-(oxan-4-ylmethylamino)phenyl]methanol
CID 134248317
3-[(5-chloro-2-nitroanilino)methyl]cyclopentan-1-ol
CID 114147125
4-[(3-hydroxycyclohexyl)methylamino]-3-nitrobenzamide
CID 103703416
3-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 103703444
N-(cyclopropylmethyl)-2-[5-(hydroxymethyl)-2-nitroanilino]acetamide
CID 133441776
6-[(3-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103578031
tert-butyl (3R)-3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]piperidine-1-carboxylate
CID 134248212
3-[[(4-bromo-3-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
CID 103699895
[3-[(2-tert-butyloxan-3-yl)methylamino]-4-nitrophenyl]methanol
CID 133437876
3-[(3-hydroxycyclobutyl)methylamino]-4-nitrobenzoic acid
CID 82784036
3-[[[6-(methylamino)-3-nitro-2-pyridinyl]amino]methyl]cyclohexan-1-ol
CID 106138420

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]cyclohexan-1-ol?
The IUPAC name of 3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]cyclohexan-1-ol (CID 133437965) is 3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]cyclohexan-1-ol?
The canonical SMILES for 3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]cyclohexan-1-ol is O=[N+]([O-])c1ccc(CO)cc1NCC1CCCC(O)C1.
What is the InChIKey of 3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]cyclohexan-1-ol?
The InChIKey is UOEDYGLRHUTGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c17-9-11-4-5-14(16(19)20)13(7-11)15-8-10-2-1-3-12(18)6-10/h4-5,7,10,12,15,17-18H,1-3,6,8-9H2.
What are the key properties of 3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]cyclohexan-1-ol?
3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]cyclohexan-1-ol has a molecular weight of 280.32 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 133437965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).