5-(3-methoxy-N-methyl-5-nitroanilino)pentan-1-ol

C13H20N2O4 — CID 107203458

IUPAC5-(3-methoxy-N-methyl-5-nitroanilino)pentan-1-ol
SMILESCOc1cc(N(C)CCCCCO)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O4/c1-14(6-4-3-5-7-16)11-8-12(15(17)18)10-13(9-11)19-2/h8-10,16H,3-7H2,1-2H3
InChIKeyZLWWNVSFKYWJKS-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.20
Rot. Bonds8

About 5-(3-methoxy-N-methyl-5-nitroanilino)pentan-1-ol

5-(3-methoxy-N-methyl-5-nitroanilino)pentan-1-ol (PubChem CID 107203458) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 5-(3-methoxy-N-methyl-5-nitroanilino)pentan-1-ol.

Molecular Properties

Compound Name5-(3-methoxy-N-methyl-5-nitroanilino)pentan-1-ol
PubChem CID107203458
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name5-(3-methoxy-N-methyl-5-nitroanilino)pentan-1-ol
SMILESCOc1cc(N(C)CCCCCO)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O4/c1-14(6-4-3-5-7-16)11-8-12(15(17)18)10-13(9-11)19-2/h8-10,16H,3-7H2,1-2H3
InChIKeyZLWWNVSFKYWJKS-UHFFFAOYSA-N
XLogP2.20
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N'-(3-methoxy-5-nitrophenyl)-N,N'-dimethylethane-1,2-diamine
CID 80736689
3-(3-methoxy-5-nitrophenoxy)propan-1-ol
CID 178030483
1-[(3-methoxy-N-methyl-5-nitroanilino)methyl]cyclopentan-1-ol
CID 114952080
6-[(3-methoxy-5-nitrophenyl)methylamino]hexan-1-ol
CID 107851695
N-(3-methoxy-5-nitrophenyl)-N-methylazetidin-3-amine
CID 80744596
3-[(3-methoxy-5-nitrophenyl)methyl-propan-2-ylamino]propan-1-ol
CID 81165975
3-fluoro-N-(3-methoxypropyl)-N-methyl-5-nitroaniline
CID 80752841
3-[cyclobutyl-[(3-methoxy-5-nitrophenyl)methyl]amino]propan-1-ol
CID 102848414
1-N,3-N-dimethyl-5-nitro-3-N-pentylbenzene-1,3-diamine
CID 80784506
N-butyl-3-chloro-N-methyl-5-nitroaniline
CID 146667663
3-methoxy-N,N-dimethyl-5-nitrobenzamide
CID 59352996
4-[(3-methoxy-5-nitrophenyl)methylamino]pentan-1-ol
CID 81154988

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxy-N-methyl-5-nitroanilino)pentan-1-ol?
The IUPAC name of 5-(3-methoxy-N-methyl-5-nitroanilino)pentan-1-ol (CID 107203458) is 5-(3-methoxy-N-methyl-5-nitroanilino)pentan-1-ol.
What is the SMILES notation for 5-(3-methoxy-N-methyl-5-nitroanilino)pentan-1-ol?
The canonical SMILES for 5-(3-methoxy-N-methyl-5-nitroanilino)pentan-1-ol is COc1cc(N(C)CCCCCO)cc([N+](=O)[O-])c1.
What is the InChIKey of 5-(3-methoxy-N-methyl-5-nitroanilino)pentan-1-ol?
The InChIKey is ZLWWNVSFKYWJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-14(6-4-3-5-7-16)11-8-12(15(17)18)10-13(9-11)19-2/h8-10,16H,3-7H2,1-2H3.
What are the key properties of 5-(3-methoxy-N-methyl-5-nitroanilino)pentan-1-ol?
5-(3-methoxy-N-methyl-5-nitroanilino)pentan-1-ol has a molecular weight of 268.31 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxy-N-methyl-5-nitroanilino)pentan-1-ol is sourced from PubChem (CID 107203458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).