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

C14H20N2O3 — CID 106130779

IUPAC4-[(4-methyl-3-nitroanilino)methyl]cyclohexan-1-ol
SMILESCc1ccc(NCC2CCC(O)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O3/c1-10-2-5-12(8-14(10)16(18)19)15-9-11-3-6-13(17)7-4-11/h2,5,8,11,13,15,17H,3-4,6-7,9H2,1H3
InChIKeyWYZVSORMMPRTDJ-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.87
Rot. Bonds4

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

4-[(4-methyl-3-nitroanilino)methyl]cyclohexan-1-ol (PubChem CID 106130779) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-[(4-methyl-3-nitroanilino)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[(4-methyl-3-nitroanilino)methyl]cyclohexan-1-ol
PubChem CID106130779
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name4-[(4-methyl-3-nitroanilino)methyl]cyclohexan-1-ol
SMILESCc1ccc(NCC2CCC(O)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O3/c1-10-2-5-12(8-14(10)16(18)19)15-9-11-3-6-13(17)7-4-11/h2,5,8,11,13,15,17H,3-4,6-7,9H2,1H3
InChIKeyWYZVSORMMPRTDJ-UHFFFAOYSA-N
XLogP2.87
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.87
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

4-[(3-methoxy-4-nitroanilino)methyl]cyclohexan-1-ol
CID 106130927
4-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol
CID 106130818
4-methyl-3-nitro-N-(oxan-3-ylmethyl)aniline
CID 62910554
4-methyl-N-[(5-methyloxolan-2-yl)methyl]-3-nitroaniline
CID 82834000
4-methyl-3-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]aniline
CID 79362731
3-[(3-iodo-4-nitroanilino)methyl]cyclopentan-1-ol
CID 103269757
N-(cyclopentylmethyl)-4-ethyl-3-nitroaniline
CID 63445406
N-[(3-hydroxycyclopentyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 103270306
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
2-cyclopropyl-2-(4-methyl-3-nitroanilino)propanoic acid
CID 64668874

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-3-nitroanilino)methyl]cyclohexan-1-ol?
The IUPAC name of 4-[(4-methyl-3-nitroanilino)methyl]cyclohexan-1-ol (CID 106130779) is 4-[(4-methyl-3-nitroanilino)methyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[(4-methyl-3-nitroanilino)methyl]cyclohexan-1-ol?
The canonical SMILES for 4-[(4-methyl-3-nitroanilino)methyl]cyclohexan-1-ol is Cc1ccc(NCC2CCC(O)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(4-methyl-3-nitroanilino)methyl]cyclohexan-1-ol?
The InChIKey is WYZVSORMMPRTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-10-2-5-12(8-14(10)16(18)19)15-9-11-3-6-13(17)7-4-11/h2,5,8,11,13,15,17H,3-4,6-7,9H2,1H3.
What are the key properties of 4-[(4-methyl-3-nitroanilino)methyl]cyclohexan-1-ol?
4-[(4-methyl-3-nitroanilino)methyl]cyclohexan-1-ol has a molecular weight of 264.32 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-3-nitroanilino)methyl]cyclohexan-1-ol is sourced from PubChem (CID 106130779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).