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

C13H20N2O3 — CID 62517132

IUPAC2-ethyl-2-[(4-nitrophenyl)methylamino]butan-1-ol
SMILESCCC(CC)(CO)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20N2O3/c1-3-13(4-2,10-16)14-9-11-5-7-12(8-6-11)15(17)18/h5-8,14,16H,3-4,9-10H2,1-2H3
InChIKeyFFYSQLZCVPPFKW-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.24
Rot. Bonds7

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

2-ethyl-2-[(4-nitrophenyl)methylamino]butan-1-ol (PubChem CID 62517132) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-ethyl-2-[(4-nitrophenyl)methylamino]butan-1-ol.

Molecular Properties

Compound Name2-ethyl-2-[(4-nitrophenyl)methylamino]butan-1-ol
PubChem CID62517132
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-ethyl-2-[(4-nitrophenyl)methylamino]butan-1-ol
SMILESCCC(CC)(CO)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20N2O3/c1-3-13(4-2,10-16)14-9-11-5-7-12(8-6-11)15(17)18/h5-8,14,16H,3-4,9-10H2,1-2H3
InChIKeyFFYSQLZCVPPFKW-UHFFFAOYSA-N
XLogP2.24
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.24
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-[(2-chloro-4-nitrophenyl)methylamino]-2-ethylbutan-1-ol
CID 55082634
2-ethyl-2-[[(4-nitrophenyl)methylamino]methyl]butan-1-ol
CID 81418493
2-ethyl-2-[(5-nitrofuran-2-yl)methylamino]propane-1,3-diol
CID 103880632
(2R)-2-[(4-nitrophenyl)methylamino]butan-1-ol
CID 40727263
N-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride
CID 86662371
2-ethyl-2-(2-iodo-4-nitroanilino)propane-1,3-diol
CID 107866011
2,2-dimethyl-N-[(4-nitrophenyl)methyl]propan-1-amine
CID 61167196
N-[(4-nitrophenyl)methyl]ethanesulfonamide
CID 47372696
2-cyano-2-methyl-N-[(4-nitrophenyl)methyl]butanamide
CID 114291180
2-(hydroxymethyl)-2-[1-(4-nitrophenyl)ethylamino]propane-1,3-diol
CID 107850371
2-(4-bromophenyl)-N-[(4-nitrophenyl)methyl]propan-2-amine
CID 43740669
2-(tert-butylamino)-N-[(4-nitrophenyl)methyl]acetamide
CID 49489257

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(4-nitrophenyl)methylamino]butan-1-ol?
The IUPAC name of 2-ethyl-2-[(4-nitrophenyl)methylamino]butan-1-ol (CID 62517132) is 2-ethyl-2-[(4-nitrophenyl)methylamino]butan-1-ol.
What is the SMILES notation for 2-ethyl-2-[(4-nitrophenyl)methylamino]butan-1-ol?
The canonical SMILES for 2-ethyl-2-[(4-nitrophenyl)methylamino]butan-1-ol is CCC(CC)(CO)NCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-ethyl-2-[(4-nitrophenyl)methylamino]butan-1-ol?
The InChIKey is FFYSQLZCVPPFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-3-13(4-2,10-16)14-9-11-5-7-12(8-6-11)15(17)18/h5-8,14,16H,3-4,9-10H2,1-2H3.
What are the key properties of 2-ethyl-2-[(4-nitrophenyl)methylamino]butan-1-ol?
2-ethyl-2-[(4-nitrophenyl)methylamino]butan-1-ol has a molecular weight of 252.31 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(4-nitrophenyl)methylamino]butan-1-ol is sourced from PubChem (CID 62517132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).