3,4-dimethoxy-N-[(1S,2S)-2-nitrocyclohexyl]aniline

C14H20N2O4 — CID 132916970

IUPAC3,4-dimethoxy-N-[(1S,2S)-2-nitrocyclohexyl]aniline
SMILESCOc1ccc(N[C@H]2CCCC[C@@H]2[N+](=O)[O-])cc1OC
InChIInChI=1S/C14H20N2O4/c1-19-13-8-7-10(9-14(13)20-2)15-11-5-3-4-6-12(11)16(17)18/h7-9,11-12,15H,3-6H2,1-2H3/t11-,12-/m0/s1
InChIKeyHMHGZUAJHDZQLX-RYUDHWBXSA-N
MW280.32 g/mol
LogP2.70
Rot. Bonds5

About 3,4-dimethoxy-N-[(1S,2S)-2-nitrocyclohexyl]aniline

3,4-dimethoxy-N-[(1S,2S)-2-nitrocyclohexyl]aniline (PubChem CID 132916970) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[(1S,2S)-2-nitrocyclohexyl]aniline.

Molecular Properties

Compound Name3,4-dimethoxy-N-[(1S,2S)-2-nitrocyclohexyl]aniline
PubChem CID132916970
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name3,4-dimethoxy-N-[(1S,2S)-2-nitrocyclohexyl]aniline
SMILESCOc1ccc(N[C@H]2CCCC[C@@H]2[N+](=O)[O-])cc1OC
InChIInChI=1S/C14H20N2O4/c1-19-13-8-7-10(9-14(13)20-2)15-11-5-3-4-6-12(11)16(17)18/h7-9,11-12,15H,3-6H2,1-2H3/t11-,12-/m0/s1
InChIKeyHMHGZUAJHDZQLX-RYUDHWBXSA-N
XLogP2.70
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cis-(1S,2R)-2-(3-methoxy-4-nitroanilino)cyclopentan-1-ol
CID 99857886
N-(3,4-dimethoxyphenyl)-2-methyloxolan-3-amine
CID 82716607
2-(4-bromo-3-methoxyanilino)cyclohexan-1-ol
CID 82868019
N-cyclopentyl-3-ethoxy-4-methoxyaniline
CID 43729865
N-(2-ethylcyclopentyl)-4-methoxy-3-methylaniline
CID 113483426
N-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)piperidin-4-amine;hydrochloride
CID 69344166
4-(3,4-dimethoxyanilino)cyclohexan-1-ol
CID 82539356
4-N-(3-methoxy-4-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine
CID 79111166
4-chloro-N-(2-methoxycyclohexyl)-3-nitroaniline
CID 43785754
4-fluoro-N-(2-methoxycyclohexyl)-3-nitroaniline
CID 43785721
4-bromo-3-methoxy-N-[2-(trifluoromethyl)cyclohexyl]aniline
CID 82857596
2-(4-methoxy-3-methylanilino)cyclohexane-1-carbonitrile
CID 62741164

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[(1S,2S)-2-nitrocyclohexyl]aniline?
The IUPAC name of 3,4-dimethoxy-N-[(1S,2S)-2-nitrocyclohexyl]aniline (CID 132916970) is 3,4-dimethoxy-N-[(1S,2S)-2-nitrocyclohexyl]aniline.
What is the SMILES notation for 3,4-dimethoxy-N-[(1S,2S)-2-nitrocyclohexyl]aniline?
The canonical SMILES for 3,4-dimethoxy-N-[(1S,2S)-2-nitrocyclohexyl]aniline is COc1ccc(N[C@H]2CCCC[C@@H]2[N+](=O)[O-])cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[(1S,2S)-2-nitrocyclohexyl]aniline?
The InChIKey is HMHGZUAJHDZQLX-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-19-13-8-7-10(9-14(13)20-2)15-11-5-3-4-6-12(11)16(17)18/h7-9,11-12,15H,3-6H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of 3,4-dimethoxy-N-[(1S,2S)-2-nitrocyclohexyl]aniline?
3,4-dimethoxy-N-[(1S,2S)-2-nitrocyclohexyl]aniline has a molecular weight of 280.32 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[(1S,2S)-2-nitrocyclohexyl]aniline is sourced from PubChem (CID 132916970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).