4-[(3-methoxy-5-nitrophenyl)methylamino]pentan-1-ol

C13H20N2O4 — CID 81154988

IUPAC4-[(3-methoxy-5-nitrophenyl)methylamino]pentan-1-ol
SMILESCOc1cc(CNC(C)CCCO)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O4/c1-10(4-3-5-16)14-9-11-6-12(15(17)18)8-13(7-11)19-2/h6-8,10,14,16H,3-5,9H2,1-2H3
InChIKeyFBZBBAFAQVYHTJ-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.85
Rot. Bonds8

About 4-[(3-methoxy-5-nitrophenyl)methylamino]pentan-1-ol

4-[(3-methoxy-5-nitrophenyl)methylamino]pentan-1-ol (PubChem CID 81154988) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 4-[(3-methoxy-5-nitrophenyl)methylamino]pentan-1-ol.

Molecular Properties

Compound Name4-[(3-methoxy-5-nitrophenyl)methylamino]pentan-1-ol
PubChem CID81154988
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name4-[(3-methoxy-5-nitrophenyl)methylamino]pentan-1-ol
SMILESCOc1cc(CNC(C)CCCO)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O4/c1-10(4-3-5-16)14-9-11-6-12(15(17)18)8-13(7-11)19-2/h6-8,10,14,16H,3-5,9H2,1-2H3
InChIKeyFBZBBAFAQVYHTJ-UHFFFAOYSA-N
XLogP1.85
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.85
H-Bond Donors ≤ 52
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

N-[(3-methoxy-5-nitrophenyl)methyl]octan-2-amine
CID 81145807
6-[(3-methoxy-5-nitrophenyl)methylamino]hexan-1-ol
CID 107851695
2-[(3-methoxy-5-nitrophenyl)methylamino]-N-methylpropanamide
CID 81150215
3-[(3-methoxy-5-nitrophenyl)methyl-propan-2-ylamino]propan-1-ol
CID 81165975
1-methoxy-N-[(3-methoxy-5-nitrophenyl)methyl]butan-2-amine
CID 81154560
(1S)-N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 81392926
3-(3-methoxy-5-nitrophenoxy)propan-1-ol
CID 178030483
N-[(3-fluoro-5-nitrophenyl)methyl]heptan-2-amine
CID 112646705
(1S)-1-(furan-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine
CID 81401088
4-(3-nitro-5-propoxyanilino)pentan-1-ol
CID 80724212
2-[(3-fluoro-5-nitrophenyl)methylamino]propan-1-ol
CID 112646660
1-(3-chlorobutyl)-3-methoxy-5-nitrobenzene
CID 81166187

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxy-5-nitrophenyl)methylamino]pentan-1-ol?
The IUPAC name of 4-[(3-methoxy-5-nitrophenyl)methylamino]pentan-1-ol (CID 81154988) is 4-[(3-methoxy-5-nitrophenyl)methylamino]pentan-1-ol.
What is the SMILES notation for 4-[(3-methoxy-5-nitrophenyl)methylamino]pentan-1-ol?
The canonical SMILES for 4-[(3-methoxy-5-nitrophenyl)methylamino]pentan-1-ol is COc1cc(CNC(C)CCCO)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-[(3-methoxy-5-nitrophenyl)methylamino]pentan-1-ol?
The InChIKey is FBZBBAFAQVYHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-10(4-3-5-16)14-9-11-6-12(15(17)18)8-13(7-11)19-2/h6-8,10,14,16H,3-5,9H2,1-2H3.
What are the key properties of 4-[(3-methoxy-5-nitrophenyl)methylamino]pentan-1-ol?
4-[(3-methoxy-5-nitrophenyl)methylamino]pentan-1-ol has a molecular weight of 268.31 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxy-5-nitrophenyl)methylamino]pentan-1-ol is sourced from PubChem (CID 81154988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).