2-[(5-chloro-2-methyl-4-nitroanilino)methyl]-2-ethylbutan-1-ol

C14H21ClN2O3 — CID 104667993

IUPAC2-[(5-chloro-2-methyl-4-nitroanilino)methyl]-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)CNc1cc(Cl)c([N+](=O)[O-])cc1C
InChIInChI=1S/C14H21ClN2O3/c1-4-14(5-2,9-18)8-16-12-7-11(15)13(17(19)20)6-10(12)3/h6-7,16,18H,4-5,8-9H2,1-3H3
InChIKeyIRJZUXZHCGLGPW-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.77
Rot. Bonds7

About 2-[(5-chloro-2-methyl-4-nitroanilino)methyl]-2-ethylbutan-1-ol

2-[(5-chloro-2-methyl-4-nitroanilino)methyl]-2-ethylbutan-1-ol (PubChem CID 104667993) has the molecular formula C14H21ClN2O3 and a molecular weight of 300.79 g/mol. Its IUPAC name is 2-[(5-chloro-2-methyl-4-nitroanilino)methyl]-2-ethylbutan-1-ol.

Molecular Properties

Compound Name2-[(5-chloro-2-methyl-4-nitroanilino)methyl]-2-ethylbutan-1-ol
PubChem CID104667993
Molecular FormulaC14H21ClN2O3
Molecular Weight300.79 g/mol
Exact Mass300.12
IUPAC Name2-[(5-chloro-2-methyl-4-nitroanilino)methyl]-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)CNc1cc(Cl)c([N+](=O)[O-])cc1C
InChIInChI=1S/C14H21ClN2O3/c1-4-14(5-2,9-18)8-16-12-7-11(15)13(17(19)20)6-10(12)3/h6-7,16,18H,4-5,8-9H2,1-3H3
InChIKeyIRJZUXZHCGLGPW-UHFFFAOYSA-N
XLogP3.77
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.77
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-[(4,5-dichloro-2-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 106255327
5-(5-chloro-2-methyl-4-nitroanilino)-4,4-dimethylpentan-1-ol
CID 106145084
2-[(4-chloro-3-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 81413214
2-(5-chloro-2-methyl-4-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol
CID 107849353
2-ethyl-2-[(4-fluoro-5-methyl-2-nitroanilino)methyl]butan-1-ol
CID 106257975
3-(5-chloro-2-methyl-4-nitroanilino)-N,2,2-trimethylpropanamide
CID 106278223
2-ethyl-2-[(2-methyl-4-nitroanilino)methyl]butan-1-ol
CID 81412445
5-chloro-2-methyl-4-nitro-N-(2,2,3,3-tetrafluoropropyl)aniline
CID 106293604
2-[(5-chloro-2-methyl-4-nitroanilino)methyl]butanoic acid
CID 113334495
N'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine
CID 115556069
2-ethyl-2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butan-1-ol
CID 106254727
5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-methyl-4-nitroaniline
CID 104667866

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methyl-4-nitroanilino)methyl]-2-ethylbutan-1-ol?
The IUPAC name of 2-[(5-chloro-2-methyl-4-nitroanilino)methyl]-2-ethylbutan-1-ol (CID 104667993) is 2-[(5-chloro-2-methyl-4-nitroanilino)methyl]-2-ethylbutan-1-ol.
What is the SMILES notation for 2-[(5-chloro-2-methyl-4-nitroanilino)methyl]-2-ethylbutan-1-ol?
The canonical SMILES for 2-[(5-chloro-2-methyl-4-nitroanilino)methyl]-2-ethylbutan-1-ol is CCC(CC)(CO)CNc1cc(Cl)c([N+](=O)[O-])cc1C.
What is the InChIKey of 2-[(5-chloro-2-methyl-4-nitroanilino)methyl]-2-ethylbutan-1-ol?
The InChIKey is IRJZUXZHCGLGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O3/c1-4-14(5-2,9-18)8-16-12-7-11(15)13(17(19)20)6-10(12)3/h6-7,16,18H,4-5,8-9H2,1-3H3.
What are the key properties of 2-[(5-chloro-2-methyl-4-nitroanilino)methyl]-2-ethylbutan-1-ol?
2-[(5-chloro-2-methyl-4-nitroanilino)methyl]-2-ethylbutan-1-ol has a molecular weight of 300.79 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-methyl-4-nitroanilino)methyl]-2-ethylbutan-1-ol is sourced from PubChem (CID 104667993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).