1-[(3-methoxy-N-methyl-5-nitroanilino)methyl]cyclopentan-1-ol

C14H20N2O4 — CID 114952080

IUPAC1-[(3-methoxy-N-methyl-5-nitroanilino)methyl]cyclopentan-1-ol
SMILESCOc1cc(N(C)CC2(O)CCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O4/c1-15(10-14(17)5-3-4-6-14)11-7-12(16(18)19)9-13(8-11)20-2/h7-9,17H,3-6,10H2,1-2H3
InChIKeyWDUKMDLKTQAJQW-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.34
Rot. Bonds5

About 1-[(3-methoxy-N-methyl-5-nitroanilino)methyl]cyclopentan-1-ol

1-[(3-methoxy-N-methyl-5-nitroanilino)methyl]cyclopentan-1-ol (PubChem CID 114952080) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 1-[(3-methoxy-N-methyl-5-nitroanilino)methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name1-[(3-methoxy-N-methyl-5-nitroanilino)methyl]cyclopentan-1-ol
PubChem CID114952080
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name1-[(3-methoxy-N-methyl-5-nitroanilino)methyl]cyclopentan-1-ol
SMILESCOc1cc(N(C)CC2(O)CCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O4/c1-15(10-14(17)5-3-4-6-14)11-7-12(16(18)19)9-13(8-11)20-2/h7-9,17H,3-6,10H2,1-2H3
InChIKeyWDUKMDLKTQAJQW-UHFFFAOYSA-N
XLogP2.34
TPSA75.84 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 ≤ 52.34
H-Bond Donors ≤ 51
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

1-[(3-ethoxy-N-methyl-5-nitroanilino)methyl]cyclopentan-1-ol
CID 114952070
1-[(N-methyl-4-nitroanilino)methyl]cyclopentan-1-ol
CID 115868650
1-[(5-methoxy-N-methyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 115868661
5-(3-methoxy-N-methyl-5-nitroanilino)pentan-1-ol
CID 107203458
N'-(3-methoxy-5-nitrophenyl)-N,N'-dimethylethane-1,2-diamine
CID 80736689
N-(3-methoxy-5-nitrophenyl)-N-methylazetidin-3-amine
CID 80744596
5-[(1-hydroxycyclopentyl)methyl-methylamino]-2-nitrobenzoic acid
CID 114949869
1-[[(6-methoxy-5-nitropyrimidin-4-yl)-methylamino]methyl]cyclopentan-1-ol
CID 114952069
methyl 2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetate
CID 81166044
1-[1-[(3-methoxy-5-nitrophenyl)methyl]cyclopropyl]ethanone
CID 106796921
4-[(1-hydroxycyclopentyl)methyl-methylamino]-2-methylbenzonitrile
CID 114949288
3-ethyl-1-(3-methoxy-5-nitrophenyl)azetidin-3-ol
CID 80743111

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxy-N-methyl-5-nitroanilino)methyl]cyclopentan-1-ol?
The IUPAC name of 1-[(3-methoxy-N-methyl-5-nitroanilino)methyl]cyclopentan-1-ol (CID 114952080) is 1-[(3-methoxy-N-methyl-5-nitroanilino)methyl]cyclopentan-1-ol.
What is the SMILES notation for 1-[(3-methoxy-N-methyl-5-nitroanilino)methyl]cyclopentan-1-ol?
The canonical SMILES for 1-[(3-methoxy-N-methyl-5-nitroanilino)methyl]cyclopentan-1-ol is COc1cc(N(C)CC2(O)CCCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(3-methoxy-N-methyl-5-nitroanilino)methyl]cyclopentan-1-ol?
The InChIKey is WDUKMDLKTQAJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-15(10-14(17)5-3-4-6-14)11-7-12(16(18)19)9-13(8-11)20-2/h7-9,17H,3-6,10H2,1-2H3.
What are the key properties of 1-[(3-methoxy-N-methyl-5-nitroanilino)methyl]cyclopentan-1-ol?
1-[(3-methoxy-N-methyl-5-nitroanilino)methyl]cyclopentan-1-ol has a molecular weight of 280.32 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxy-N-methyl-5-nitroanilino)methyl]cyclopentan-1-ol is sourced from PubChem (CID 114952080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).