4-[(3-methoxy-4-nitroanilino)methyl]cyclohexan-1-ol

C14H20N2O4 — CID 106130927

IUPAC4-[(3-methoxy-4-nitroanilino)methyl]cyclohexan-1-ol
SMILESCOc1cc(NCC2CCC(O)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-20-14-8-11(4-7-13(14)16(18)19)15-9-10-2-5-12(17)6-3-10/h4,7-8,10,12,15,17H,2-3,5-6,9H2,1H3
InChIKeyOFLMZOCDCAZXBY-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.57
Rot. Bonds5

About 4-[(3-methoxy-4-nitroanilino)methyl]cyclohexan-1-ol

4-[(3-methoxy-4-nitroanilino)methyl]cyclohexan-1-ol (PubChem CID 106130927) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-[(3-methoxy-4-nitroanilino)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[(3-methoxy-4-nitroanilino)methyl]cyclohexan-1-ol
PubChem CID106130927
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name4-[(3-methoxy-4-nitroanilino)methyl]cyclohexan-1-ol
SMILESCOc1cc(NCC2CCC(O)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-20-14-8-11(4-7-13(14)16(18)19)15-9-10-2-5-12(17)6-3-10/h4,7-8,10,12,15,17H,2-3,5-6,9H2,1H3
InChIKeyOFLMZOCDCAZXBY-UHFFFAOYSA-N
XLogP2.57
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.57
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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Related Compounds

4-[(4-methyl-3-nitroanilino)methyl]cyclohexan-1-ol
CID 106130779
N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxy-4-nitroaniline
CID 63671286
N-cyclopropyl-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine
CID 63672015
N-(2-cyclopropylpropyl)-3-methoxy-4-nitroaniline
CID 115657198
3-[(3-iodo-4-nitroanilino)methyl]cyclopentan-1-ol
CID 103269757
3-[(4,5-dimethoxy-2-nitroanilino)methyl]cyclopentan-1-ol
CID 103269730
3-(3-methoxy-4-nitroanilino)propan-1-ol
CID 63670416
cis-(1S,2R)-2-(3-methoxy-4-nitroanilino)cyclopentan-1-ol
CID 99857886
N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline
CID 11391299
4-[(5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol
CID 106130359
5-[(4-methylcyclohexyl)methylamino]-2-nitrobenzoic acid
CID 63244434
1-N-(3-methoxy-4-nitrophenyl)propane-1,2-diamine
CID 63731081

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxy-4-nitroanilino)methyl]cyclohexan-1-ol?
The IUPAC name of 4-[(3-methoxy-4-nitroanilino)methyl]cyclohexan-1-ol (CID 106130927) is 4-[(3-methoxy-4-nitroanilino)methyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[(3-methoxy-4-nitroanilino)methyl]cyclohexan-1-ol?
The canonical SMILES for 4-[(3-methoxy-4-nitroanilino)methyl]cyclohexan-1-ol is COc1cc(NCC2CCC(O)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-[(3-methoxy-4-nitroanilino)methyl]cyclohexan-1-ol?
The InChIKey is OFLMZOCDCAZXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-20-14-8-11(4-7-13(14)16(18)19)15-9-10-2-5-12(17)6-3-10/h4,7-8,10,12,15,17H,2-3,5-6,9H2,1H3.
What are the key properties of 4-[(3-methoxy-4-nitroanilino)methyl]cyclohexan-1-ol?
4-[(3-methoxy-4-nitroanilino)methyl]cyclohexan-1-ol has a molecular weight of 280.32 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxy-4-nitroanilino)methyl]cyclohexan-1-ol is sourced from PubChem (CID 106130927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).