4-[(2-nitrophenyl)methylamino]butan-1-ol

C11H16N2O3 — CID 25161742

IUPAC4-[(2-nitrophenyl)methylamino]butan-1-ol
SMILESO=[N+]([O-])c1ccccc1CNCCCCO
InChIInChI=1S/C11H16N2O3/c14-8-4-3-7-12-9-10-5-1-2-6-11(10)13(15)16/h1-2,5-6,12,14H,3-4,7-9H2
InChIKeyMZKPWIHTKZUIPX-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.46
Rot. Bonds7

About 4-[(2-nitrophenyl)methylamino]butan-1-ol

4-[(2-nitrophenyl)methylamino]butan-1-ol (PubChem CID 25161742) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-[(2-nitrophenyl)methylamino]butan-1-ol.

Molecular Properties

Compound Name4-[(2-nitrophenyl)methylamino]butan-1-ol
PubChem CID25161742
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name4-[(2-nitrophenyl)methylamino]butan-1-ol
SMILESO=[N+]([O-])c1ccccc1CNCCCCO
InChIInChI=1S/C11H16N2O3/c14-8-4-3-7-12-9-10-5-1-2-6-11(10)13(15)16/h1-2,5-6,12,14H,3-4,7-9H2
InChIKeyMZKPWIHTKZUIPX-UHFFFAOYSA-N
XLogP1.46
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[3-(2-Nitrophenyl)-2-propen-1-yl]-4-piperidinol
CID 782887
{1-[3-(2-Nitrophenyl)-2-propen-1-yl]-2-piperidinyl}methanol
CID 6104909
N-Methyl-2-nitrobenzylamine
CID 409438
OPRT inhibitor, 17
CID 124221521
OPRT inhibitor, 19
CID 124221525
OPRT inhibitor, 20
CID 124221526
N-[(2-nitrophenyl)methyl]prop-2-en-1-amine
CID 15193386
2-{[(2-Nitrophenyl)methyl]amino}ethan-1-ol
CID 21803016
{1-[3-(2-Nitrophenyl)-2-propen-1-yl]-3-piperidinyl}methanol
CID 5721733
(2R)-2-[(4-nitrophenyl)methylamino]butan-1-ol
CID 40727263
(2-Methoxyethyl)[(2-nitrophenyl)methyl]amine
CID 25161743
3-[4-Nitro-2-(trifluoromethyl)anilino]propan-1-ol
CID 2916505

Frequently Asked Questions

What is the IUPAC name of 4-[(2-nitrophenyl)methylamino]butan-1-ol?
The IUPAC name of 4-[(2-nitrophenyl)methylamino]butan-1-ol (CID 25161742) is 4-[(2-nitrophenyl)methylamino]butan-1-ol.
What is the SMILES notation for 4-[(2-nitrophenyl)methylamino]butan-1-ol?
The canonical SMILES for 4-[(2-nitrophenyl)methylamino]butan-1-ol is O=[N+]([O-])c1ccccc1CNCCCCO.
What is the InChIKey of 4-[(2-nitrophenyl)methylamino]butan-1-ol?
The InChIKey is MZKPWIHTKZUIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c14-8-4-3-7-12-9-10-5-1-2-6-11(10)13(15)16/h1-2,5-6,12,14H,3-4,7-9H2.
What are the key properties of 4-[(2-nitrophenyl)methylamino]butan-1-ol?
4-[(2-nitrophenyl)methylamino]butan-1-ol has a molecular weight of 224.26 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-nitrophenyl)methylamino]butan-1-ol is sourced from PubChem (CID 25161742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).