2-(butylamino)-1-(4-nitrophenyl)ethanol

C12H18N2O3 — CID 25220

IUPAC2-(butylamino)-1-(4-nitrophenyl)ethanol
SMILESCCCCNCC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O3/c1-2-3-8-13-9-12(15)10-4-6-11(7-5-10)14(16)17/h4-7,12-13,15H,2-3,8-9H2,1H3
InChIKeySKHNBYPLOOMSKS-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.02
Rot. Bonds7

About 2-(butylamino)-1-(4-nitrophenyl)ethanol

2-(butylamino)-1-(4-nitrophenyl)ethanol (PubChem CID 25220) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-(butylamino)-1-(4-nitrophenyl)ethanol.

Molecular Properties

Compound Name2-(butylamino)-1-(4-nitrophenyl)ethanol
PubChem CID25220
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-(butylamino)-1-(4-nitrophenyl)ethanol
SMILESCCCCNCC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O3/c1-2-3-8-13-9-12(15)10-4-6-11(7-5-10)14(16)17/h4-7,12-13,15H,2-3,8-9H2,1H3
InChIKeySKHNBYPLOOMSKS-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': '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

Chloramphenicol
CID 5959
Sotalol
CID 5253
Sotalol Hydrochloride
CID 66245
Cimaterol
CID 2755
(RS)-Nifenalol
CID 6317
(+)-Chloramphenicol
CID 92099
2,2-dichloro-N-(1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl)acetamide
CID 298
Azidamfenicol
CID 62858
Chloramphenicol base
CID 69745
N-Acetyl-4-nitrophenylserinol
CID 4335
2-Amino-1-(4-nitrophenyl)-1,3-propanediol
CID 92743
(1S,2S)-2-Amino-1-(4-nitrophenyl)-1,3-propanediol
CID 224171

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-1-(4-nitrophenyl)ethanol?
The IUPAC name of 2-(butylamino)-1-(4-nitrophenyl)ethanol (CID 25220) is 2-(butylamino)-1-(4-nitrophenyl)ethanol.
What is the SMILES notation for 2-(butylamino)-1-(4-nitrophenyl)ethanol?
The canonical SMILES for 2-(butylamino)-1-(4-nitrophenyl)ethanol is CCCCNCC(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(butylamino)-1-(4-nitrophenyl)ethanol?
The InChIKey is SKHNBYPLOOMSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-2-3-8-13-9-12(15)10-4-6-11(7-5-10)14(16)17/h4-7,12-13,15H,2-3,8-9H2,1H3.
What are the key properties of 2-(butylamino)-1-(4-nitrophenyl)ethanol?
2-(butylamino)-1-(4-nitrophenyl)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-(butylamino)-1-(4-nitrophenyl)ethanol is sourced from PubChem (CID 25220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).