3-[[(4-methoxy-3-nitrophenyl)methylamino]methyl]hexan-1-ol

C15H24N2O4 — CID 103707788

IUPAC3-[[(4-methoxy-3-nitrophenyl)methylamino]methyl]hexan-1-ol
SMILESCCCC(CCO)CNCc1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C15H24N2O4/c1-3-4-12(7-8-18)10-16-11-13-5-6-15(21-2)14(9-13)17(19)20/h5-6,9,12,16,18H,3-4,7-8,10-11H2,1-2H3
InChIKeyYCJCZIAGTZUJGN-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.49
Rot. Bonds10

About 3-[[(4-methoxy-3-nitrophenyl)methylamino]methyl]hexan-1-ol

3-[[(4-methoxy-3-nitrophenyl)methylamino]methyl]hexan-1-ol (PubChem CID 103707788) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-[[(4-methoxy-3-nitrophenyl)methylamino]methyl]hexan-1-ol.

Molecular Properties

Compound Name3-[[(4-methoxy-3-nitrophenyl)methylamino]methyl]hexan-1-ol
PubChem CID103707788
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name3-[[(4-methoxy-3-nitrophenyl)methylamino]methyl]hexan-1-ol
SMILESCCCC(CCO)CNCc1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C15H24N2O4/c1-3-4-12(7-8-18)10-16-11-13-5-6-15(21-2)14(9-13)17(19)20/h5-6,9,12,16,18H,3-4,7-8,10-11H2,1-2H3
InChIKeyYCJCZIAGTZUJGN-UHFFFAOYSA-N
XLogP2.49
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.49
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

1-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylpentan-2-ol
CID 111119053
N-[(4-methoxy-3-nitrophenyl)methyl]propan-1-amine
CID 29045280
3-[(4-methoxy-3-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 103700869
N-[(4-methoxy-3-nitrophenyl)methyl]hex-1-yn-3-amine
CID 106229963
1-cyclopentyl-2-[(4-methoxy-3-nitrophenyl)methylamino]ethanol
CID 111425458
2-[(4-methoxy-3-nitrophenyl)methylamino]propan-1-ol
CID 43499927
2-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 79249779
4-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
CID 29053395
3-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 111469020
3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butan-1-ol
CID 66137956
2-[(4-methoxy-3-nitrophenyl)methylamino]-2-methylpentan-1-ol
CID 111432912
3-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]pentan-3-amine
CID 65039851

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-methoxy-3-nitrophenyl)methylamino]methyl]hexan-1-ol?
The IUPAC name of 3-[[(4-methoxy-3-nitrophenyl)methylamino]methyl]hexan-1-ol (CID 103707788) is 3-[[(4-methoxy-3-nitrophenyl)methylamino]methyl]hexan-1-ol.
What is the SMILES notation for 3-[[(4-methoxy-3-nitrophenyl)methylamino]methyl]hexan-1-ol?
The canonical SMILES for 3-[[(4-methoxy-3-nitrophenyl)methylamino]methyl]hexan-1-ol is CCCC(CCO)CNCc1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[[(4-methoxy-3-nitrophenyl)methylamino]methyl]hexan-1-ol?
The InChIKey is YCJCZIAGTZUJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-3-4-12(7-8-18)10-16-11-13-5-6-15(21-2)14(9-13)17(19)20/h5-6,9,12,16,18H,3-4,7-8,10-11H2,1-2H3.
What are the key properties of 3-[[(4-methoxy-3-nitrophenyl)methylamino]methyl]hexan-1-ol?
3-[[(4-methoxy-3-nitrophenyl)methylamino]methyl]hexan-1-ol has a molecular weight of 296.37 g/mol, XLogP of 2.49, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-methoxy-3-nitrophenyl)methylamino]methyl]hexan-1-ol is sourced from PubChem (CID 103707788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).