5-chloro-N-(2-methoxypropyl)-2-methyl-4-nitroaniline

C11H15ClN2O3 — CID 102698897

IUPAC5-chloro-N-(2-methoxypropyl)-2-methyl-4-nitroaniline
SMILESCOC(C)CNc1cc(Cl)c([N+](=O)[O-])cc1C
InChIInChI=1S/C11H15ClN2O3/c1-7-4-11(14(15)16)9(12)5-10(7)13-6-8(2)17-3/h4-5,8,13H,6H2,1-3H3
InChIKeyHXDHRUOMLOUYTP-UHFFFAOYSA-N
MW258.70 g/mol
LogP3.00
Rot. Bonds5

About 5-chloro-N-(2-methoxypropyl)-2-methyl-4-nitroaniline

5-chloro-N-(2-methoxypropyl)-2-methyl-4-nitroaniline (PubChem CID 102698897) has the molecular formula C11H15ClN2O3 and a molecular weight of 258.70 g/mol. Its IUPAC name is 5-chloro-N-(2-methoxypropyl)-2-methyl-4-nitroaniline.

Molecular Properties

Compound Name5-chloro-N-(2-methoxypropyl)-2-methyl-4-nitroaniline
PubChem CID102698897
Molecular FormulaC11H15ClN2O3
Molecular Weight258.70 g/mol
Exact Mass258.08
IUPAC Name5-chloro-N-(2-methoxypropyl)-2-methyl-4-nitroaniline
SMILESCOC(C)CNc1cc(Cl)c([N+](=O)[O-])cc1C
InChIInChI=1S/C11H15ClN2O3/c1-7-4-11(14(15)16)9(12)5-10(7)13-6-8(2)17-3/h4-5,8,13H,6H2,1-3H3
InChIKeyHXDHRUOMLOUYTP-UHFFFAOYSA-N
XLogP3.00
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 53.00
H-Bond Donors ≤ 51
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

5-chloro-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
CID 102913843
2-[(5-chloro-2-methyl-4-nitroanilino)methyl]butanoic acid
CID 113334495
1-[2-(5-chloro-2-methyl-4-nitroanilino)ethylamino]propan-2-ol
CID 104594409
N-(2-methoxypropyl)-5-methyl-2-nitroaniline
CID 102698941
N'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine
CID 115556069
5-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]-4-nitroaniline
CID 115555843
5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-methyl-4-nitroaniline
CID 104667866
5-chloro-2-methyl-4-nitro-N-(2,2,3,3-tetrafluoropropyl)aniline
CID 106293604
5-chloro-N-(cycloheptylmethyl)-2-methyl-4-nitroaniline
CID 104667823
5-bromo-N-(2-methoxypropyl)-2-nitroaniline
CID 102699028
4-(2-methoxypropylamino)-3-nitrobenzaldehyde
CID 102699055
methyl 2-(5-chloro-2-methyl-4-nitroanilino)-3-hydroxypropanoate
CID 113334612

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2-methoxypropyl)-2-methyl-4-nitroaniline?
The IUPAC name of 5-chloro-N-(2-methoxypropyl)-2-methyl-4-nitroaniline (CID 102698897) is 5-chloro-N-(2-methoxypropyl)-2-methyl-4-nitroaniline.
What is the SMILES notation for 5-chloro-N-(2-methoxypropyl)-2-methyl-4-nitroaniline?
The canonical SMILES for 5-chloro-N-(2-methoxypropyl)-2-methyl-4-nitroaniline is COC(C)CNc1cc(Cl)c([N+](=O)[O-])cc1C.
What is the InChIKey of 5-chloro-N-(2-methoxypropyl)-2-methyl-4-nitroaniline?
The InChIKey is HXDHRUOMLOUYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O3/c1-7-4-11(14(15)16)9(12)5-10(7)13-6-8(2)17-3/h4-5,8,13H,6H2,1-3H3.
What are the key properties of 5-chloro-N-(2-methoxypropyl)-2-methyl-4-nitroaniline?
5-chloro-N-(2-methoxypropyl)-2-methyl-4-nitroaniline has a molecular weight of 258.70 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2-methoxypropyl)-2-methyl-4-nitroaniline is sourced from PubChem (CID 102698897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).