4-[1-(3-nitrophenyl)ethylamino]butan-2-ol

C12H18N2O3 — CID 64912592

IUPAC4-[1-(3-nitrophenyl)ethylamino]butan-2-ol
SMILESCC(O)CCNC(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O3/c1-9(15)6-7-13-10(2)11-4-3-5-12(8-11)14(16)17/h3-5,8-10,13,15H,6-7H2,1-2H3
InChIKeyPVCVJONDNOHIJM-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.02
Rot. Bonds6

About 4-[1-(3-nitrophenyl)ethylamino]butan-2-ol

4-[1-(3-nitrophenyl)ethylamino]butan-2-ol (PubChem CID 64912592) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 4-[1-(3-nitrophenyl)ethylamino]butan-2-ol.

Molecular Properties

Compound Name4-[1-(3-nitrophenyl)ethylamino]butan-2-ol
PubChem CID64912592
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name4-[1-(3-nitrophenyl)ethylamino]butan-2-ol
SMILESCC(O)CCNC(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O3/c1-9(15)6-7-13-10(2)11-4-3-5-12(8-11)14(16)17/h3-5,8-10,13,15H,6-7H2,1-2H3
InChIKeyPVCVJONDNOHIJM-UHFFFAOYSA-N
XLogP2.02
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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-[1-(3-nitrophenyl)ethylamino]ethanol
CID 43089007
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665
N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608661
N-[1-(3-nitrophenyl)ethyl]butan-1-amine
CID 43180605
2-[1-(3-nitrophenyl)ethylamino]ethylurea
CID 83110972
1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)ethanamine
CID 115900293
3-[1-(3-nitrophenyl)ethylamino]propanenitrile
CID 43183235
N-(2-methylsulfinylethyl)-1-(3-nitrophenyl)ethanamine
CID 113247006
N-[1-(3-nitrophenyl)ethyl]pent-4-yn-1-amine
CID 113247041
N',N'-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
CID 43180684
5-[1-(3-nitrophenyl)propylamino]pentan-2-ol
CID 107270181
3-methylsulfonyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
CID 54904526

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-nitrophenyl)ethylamino]butan-2-ol?
The IUPAC name of 4-[1-(3-nitrophenyl)ethylamino]butan-2-ol (CID 64912592) is 4-[1-(3-nitrophenyl)ethylamino]butan-2-ol.
What is the SMILES notation for 4-[1-(3-nitrophenyl)ethylamino]butan-2-ol?
The canonical SMILES for 4-[1-(3-nitrophenyl)ethylamino]butan-2-ol is CC(O)CCNC(C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-[1-(3-nitrophenyl)ethylamino]butan-2-ol?
The InChIKey is PVCVJONDNOHIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-9(15)6-7-13-10(2)11-4-3-5-12(8-11)14(16)17/h3-5,8-10,13,15H,6-7H2,1-2H3.
What are the key properties of 4-[1-(3-nitrophenyl)ethylamino]butan-2-ol?
4-[1-(3-nitrophenyl)ethylamino]butan-2-ol has a molecular weight of 238.29 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-nitrophenyl)ethylamino]butan-2-ol is sourced from PubChem (CID 64912592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).