4-[5-(aminomethyl)-2-nitrophenoxy]butan-1-ol

C11H16N2O4 — CID 62116714

IUPAC4-[5-(aminomethyl)-2-nitrophenoxy]butan-1-ol
SMILESNCc1ccc([N+](=O)[O-])c(OCCCCO)c1
InChIInChI=1S/C11H16N2O4/c12-8-9-3-4-10(13(15)16)11(7-9)17-6-2-1-5-14/h3-4,7,14H,1-2,5-6,8,12H2
InChIKeyUBBIAHXPFFBYHZ-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.20
Rot. Bonds7

About 4-[5-(aminomethyl)-2-nitrophenoxy]butan-1-ol

4-[5-(aminomethyl)-2-nitrophenoxy]butan-1-ol (PubChem CID 62116714) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 4-[5-(aminomethyl)-2-nitrophenoxy]butan-1-ol.

Molecular Properties

Compound Name4-[5-(aminomethyl)-2-nitrophenoxy]butan-1-ol
PubChem CID62116714
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name4-[5-(aminomethyl)-2-nitrophenoxy]butan-1-ol
SMILESNCc1ccc([N+](=O)[O-])c(OCCCCO)c1
InChIInChI=1S/C11H16N2O4/c12-8-9-3-4-10(13(15)16)11(7-9)17-6-2-1-5-14/h3-4,7,14H,1-2,5-6,8,12H2
InChIKeyUBBIAHXPFFBYHZ-UHFFFAOYSA-N
XLogP1.20
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.20
H-Bond Donors ≤ 52
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

[3-(3-methoxypropoxy)-4-nitrophenyl]methanamine
CID 62116550
5-[5-(aminomethyl)-2-nitrophenoxy]pentanenitrile
CID 62116895
[3-(2-methoxyethoxy)-4-nitrophenyl]methanamine
CID 62115319
5-[5-(methylaminomethyl)-2-nitrophenoxy]pentan-1-ol
CID 62227298
6-[5-(ethylaminomethyl)-2-nitrophenoxy]hexan-1-ol
CID 107702531
4-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-1-ol
CID 62114489
[3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4-nitrophenyl]methanamine
CID 112588168
[4-nitro-3-(2-propan-2-yloxyethoxy)phenyl]methanamine
CID 62114795
[3-(2-ethylsulfonylethoxy)-4-nitrophenyl]methanamine
CID 62116720
3-[5-(aminomethyl)-2-nitrophenoxy]-N-methylpropanamide
CID 55061291
(4-nitro-3-pentoxyphenyl)methanol
CID 62115918
[3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methanamine
CID 106450080

Frequently Asked Questions

What is the IUPAC name of 4-[5-(aminomethyl)-2-nitrophenoxy]butan-1-ol?
The IUPAC name of 4-[5-(aminomethyl)-2-nitrophenoxy]butan-1-ol (CID 62116714) is 4-[5-(aminomethyl)-2-nitrophenoxy]butan-1-ol.
What is the SMILES notation for 4-[5-(aminomethyl)-2-nitrophenoxy]butan-1-ol?
The canonical SMILES for 4-[5-(aminomethyl)-2-nitrophenoxy]butan-1-ol is NCc1ccc([N+](=O)[O-])c(OCCCCO)c1.
What is the InChIKey of 4-[5-(aminomethyl)-2-nitrophenoxy]butan-1-ol?
The InChIKey is UBBIAHXPFFBYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c12-8-9-3-4-10(13(15)16)11(7-9)17-6-2-1-5-14/h3-4,7,14H,1-2,5-6,8,12H2.
What are the key properties of 4-[5-(aminomethyl)-2-nitrophenoxy]butan-1-ol?
4-[5-(aminomethyl)-2-nitrophenoxy]butan-1-ol has a molecular weight of 240.26 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(aminomethyl)-2-nitrophenoxy]butan-1-ol is sourced from PubChem (CID 62116714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).