2-methyl-2-[(3-methyl-4-nitroanilino)methyl]cyclohexan-1-ol

C15H22N2O3 — CID 133344088

IUPAC2-methyl-2-[(3-methyl-4-nitroanilino)methyl]cyclohexan-1-ol
SMILESCc1cc(NCC2(C)CCCCC2O)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O3/c1-11-9-12(6-7-13(11)17(19)20)16-10-15(2)8-4-3-5-14(15)18/h6-7,9,14,16,18H,3-5,8,10H2,1-2H3
InChIKeyDEGYRDMSOOHZQD-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.26
Rot. Bonds4

About 2-methyl-2-[(3-methyl-4-nitroanilino)methyl]cyclohexan-1-ol

2-methyl-2-[(3-methyl-4-nitroanilino)methyl]cyclohexan-1-ol (PubChem CID 133344088) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-methyl-2-[(3-methyl-4-nitroanilino)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name2-methyl-2-[(3-methyl-4-nitroanilino)methyl]cyclohexan-1-ol
PubChem CID133344088
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-methyl-2-[(3-methyl-4-nitroanilino)methyl]cyclohexan-1-ol
SMILESCc1cc(NCC2(C)CCCCC2O)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O3/c1-11-9-12(6-7-13(11)17(19)20)16-10-15(2)8-4-3-5-14(15)18/h6-7,9,14,16,18H,3-5,8,10H2,1-2H3
InChIKeyDEGYRDMSOOHZQD-UHFFFAOYSA-N
XLogP3.26
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]methyl]-2-methylcyclohexan-1-ol
CID 133343989
4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133344081
4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitro-N-propan-2-ylbenzamide
CID 133344086
N-(2-cyclohexylethyl)-3-methyl-4-nitroaniline
CID 55223628
[4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133344068
1-N-[(1-methylcyclopentyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749309
[3-[(3-methyl-4-nitroanilino)methyl]oxetan-3-yl]methanol
CID 133399165
2-amino-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-nitrobenzamide
CID 111782071
N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine
CID 58611252
3-methyl-4-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 60876177
3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4-nitroaniline
CID 61012733
4-(3-methyl-4-nitroanilino)cyclohexan-1-ol
CID 43381665

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(3-methyl-4-nitroanilino)methyl]cyclohexan-1-ol?
The IUPAC name of 2-methyl-2-[(3-methyl-4-nitroanilino)methyl]cyclohexan-1-ol (CID 133344088) is 2-methyl-2-[(3-methyl-4-nitroanilino)methyl]cyclohexan-1-ol.
What is the SMILES notation for 2-methyl-2-[(3-methyl-4-nitroanilino)methyl]cyclohexan-1-ol?
The canonical SMILES for 2-methyl-2-[(3-methyl-4-nitroanilino)methyl]cyclohexan-1-ol is Cc1cc(NCC2(C)CCCCC2O)ccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-2-[(3-methyl-4-nitroanilino)methyl]cyclohexan-1-ol?
The InChIKey is DEGYRDMSOOHZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11-9-12(6-7-13(11)17(19)20)16-10-15(2)8-4-3-5-14(15)18/h6-7,9,14,16,18H,3-5,8,10H2,1-2H3.
What are the key properties of 2-methyl-2-[(3-methyl-4-nitroanilino)methyl]cyclohexan-1-ol?
2-methyl-2-[(3-methyl-4-nitroanilino)methyl]cyclohexan-1-ol has a molecular weight of 278.35 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(3-methyl-4-nitroanilino)methyl]cyclohexan-1-ol is sourced from PubChem (CID 133344088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).