2-[1-(3-nitrophenyl)butylamino]ethanol

C12H18N2O3 — CID 43151078

IUPAC2-[1-(3-nitrophenyl)butylamino]ethanol
SMILESCCCC(NCCO)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O3/c1-2-4-12(13-7-8-15)10-5-3-6-11(9-10)14(16)17/h3,5-6,9,12-13,15H,2,4,7-8H2,1H3
InChIKeyLCKXXVQXYPDAPL-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.02
Rot. Bonds7

About 2-[1-(3-nitrophenyl)butylamino]ethanol

2-[1-(3-nitrophenyl)butylamino]ethanol (PubChem CID 43151078) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-[1-(3-nitrophenyl)butylamino]ethanol.

Molecular Properties

Compound Name2-[1-(3-nitrophenyl)butylamino]ethanol
PubChem CID43151078
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-[1-(3-nitrophenyl)butylamino]ethanol
SMILESCCCC(NCCO)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O3/c1-2-4-12(13-7-8-15)10-5-3-6-11(9-10)14(16)17/h3,5-6,9,12-13,15H,2,4,7-8H2,1H3
InChIKeyLCKXXVQXYPDAPL-UHFFFAOYSA-N
XLogP2.02
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-methyl-5-[1-(3-nitrophenyl)butylamino]pentan-1-ol
CID 103905367
3-[1-(3-nitrophenyl)butylamino]propanamide
CID 43553174
2-[2-[1-(3-nitrophenyl)butylamino]ethoxy]acetamide
CID 106235516
2-[1-(3-nitrophenyl)ethylamino]ethanol
CID 43089007
1-(3-nitrophenyl)-N-(2-thiophen-3-ylethyl)butan-1-amine
CID 61475117
1-[1-(3-nitrophenyl)propylamino]pentan-3-ol
CID 115729189
1-(3-nitrophenyl)-N-(pyridin-4-ylmethyl)butan-1-amine
CID 43204865
1-(3-nitrophenyl)-N-(2,2,3,3-tetrafluoropropyl)butan-1-amine
CID 106289625
N-[1-(3-nitrophenyl)butyl]cyclopropanamine
CID 43200341
2,5-dimethyl-N-[1-(3-nitrophenyl)butyl]pyrrol-1-amine
CID 79107733
5-[1-(3-nitrophenyl)propylamino]pentan-2-ol
CID 107270181
1-(3-nitrophenyl)-N-(thian-4-ylmethyl)butan-1-amine
CID 115719931

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-nitrophenyl)butylamino]ethanol?
The IUPAC name of 2-[1-(3-nitrophenyl)butylamino]ethanol (CID 43151078) is 2-[1-(3-nitrophenyl)butylamino]ethanol.
What is the SMILES notation for 2-[1-(3-nitrophenyl)butylamino]ethanol?
The canonical SMILES for 2-[1-(3-nitrophenyl)butylamino]ethanol is CCCC(NCCO)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[1-(3-nitrophenyl)butylamino]ethanol?
The InChIKey is LCKXXVQXYPDAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-2-4-12(13-7-8-15)10-5-3-6-11(9-10)14(16)17/h3,5-6,9,12-13,15H,2,4,7-8H2,1H3.
What are the key properties of 2-[1-(3-nitrophenyl)butylamino]ethanol?
2-[1-(3-nitrophenyl)butylamino]ethanol has a molecular weight of 238.29 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-nitrophenyl)butylamino]ethanol is sourced from PubChem (CID 43151078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).