2-[(2-chloro-4-nitrophenyl)methylamino]-2-ethylbutan-1-ol

C13H19ClN2O3 — CID 55082634

IUPAC2-[(2-chloro-4-nitrophenyl)methylamino]-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)NCc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H19ClN2O3/c1-3-13(4-2,9-17)15-8-10-5-6-11(16(18)19)7-12(10)14/h5-7,15,17H,3-4,8-9H2,1-2H3
InChIKeyLIQVSWLXTMTCSH-UHFFFAOYSA-N
MW286.76 g/mol
LogP2.89
Rot. Bonds7

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

2-[(2-chloro-4-nitrophenyl)methylamino]-2-ethylbutan-1-ol (PubChem CID 55082634) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is 2-[(2-chloro-4-nitrophenyl)methylamino]-2-ethylbutan-1-ol.

Molecular Properties

Compound Name2-[(2-chloro-4-nitrophenyl)methylamino]-2-ethylbutan-1-ol
PubChem CID55082634
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Name2-[(2-chloro-4-nitrophenyl)methylamino]-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)NCc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H19ClN2O3/c1-3-13(4-2,9-17)15-8-10-5-6-11(16(18)19)7-12(10)14/h5-7,15,17H,3-4,8-9H2,1-2H3
InChIKeyLIQVSWLXTMTCSH-UHFFFAOYSA-N
XLogP2.89
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 52.89
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-ethyl-2-[(4-nitrophenyl)methylamino]butan-1-ol
CID 62517132
N-[(2-chloro-4-nitrophenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 63491389
3-[(2-chloro-4-nitrophenyl)methylamino]-2-methylpropane-1,2-diol
CID 66187647
2-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-4-nitrobenzenesulfonamide
CID 62519819
3-[(2-chloro-4-nitrophenyl)methylamino]-3-methylbutanamide
CID 104580443
2-(2,6-dichloro-4-nitroanilino)-2-ethylbutan-1-ol
CID 106891538
1-(2-chloro-4-nitrophenyl)-N-methoxymethanamine
CID 64973951
1-(2-chloro-4-nitrophenyl)-N-ethoxymethanamine
CID 64974333
(2S)-2-[(2-chloro-4-nitrophenyl)methylamino]propanoic acid
CID 83194102
2-(2-chloro-4-nitrophenyl)-N-(1-hydroxy-3-methylpentan-3-yl)acetamide
CID 110002368
3-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 113243430
N-(2-amino-2-ethylbutyl)-2-(2-chloro-4-nitrophenyl)acetamide;hydrochloride
CID 119641734

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-nitrophenyl)methylamino]-2-ethylbutan-1-ol?
The IUPAC name of 2-[(2-chloro-4-nitrophenyl)methylamino]-2-ethylbutan-1-ol (CID 55082634) is 2-[(2-chloro-4-nitrophenyl)methylamino]-2-ethylbutan-1-ol.
What is the SMILES notation for 2-[(2-chloro-4-nitrophenyl)methylamino]-2-ethylbutan-1-ol?
The canonical SMILES for 2-[(2-chloro-4-nitrophenyl)methylamino]-2-ethylbutan-1-ol is CCC(CC)(CO)NCc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-[(2-chloro-4-nitrophenyl)methylamino]-2-ethylbutan-1-ol?
The InChIKey is LIQVSWLXTMTCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3/c1-3-13(4-2,9-17)15-8-10-5-6-11(16(18)19)7-12(10)14/h5-7,15,17H,3-4,8-9H2,1-2H3.
What are the key properties of 2-[(2-chloro-4-nitrophenyl)methylamino]-2-ethylbutan-1-ol?
2-[(2-chloro-4-nitrophenyl)methylamino]-2-ethylbutan-1-ol has a molecular weight of 286.76 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-nitrophenyl)methylamino]-2-ethylbutan-1-ol is sourced from PubChem (CID 55082634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).