N-[3-(cyclopropylmethoxy)propyl]-5-fluoro-2-nitroaniline

C13H17FN2O3 — CID 107302309

IUPACN-[3-(cyclopropylmethoxy)propyl]-5-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(F)cc1NCCCOCC1CC1
InChIInChI=1S/C13H17FN2O3/c14-11-4-5-13(16(17)18)12(8-11)15-6-1-7-19-9-10-2-3-10/h4-5,8,10,15H,1-3,6-7,9H2
InChIKeyJAHBZOITPQMJLU-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.96
Rot. Bonds8

About N-[3-(cyclopropylmethoxy)propyl]-5-fluoro-2-nitroaniline

N-[3-(cyclopropylmethoxy)propyl]-5-fluoro-2-nitroaniline (PubChem CID 107302309) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is N-[3-(cyclopropylmethoxy)propyl]-5-fluoro-2-nitroaniline.

Molecular Properties

Compound NameN-[3-(cyclopropylmethoxy)propyl]-5-fluoro-2-nitroaniline
PubChem CID107302309
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC NameN-[3-(cyclopropylmethoxy)propyl]-5-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(F)cc1NCCCOCC1CC1
InChIInChI=1S/C13H17FN2O3/c14-11-4-5-13(16(17)18)12(8-11)15-6-1-7-19-9-10-2-3-10/h4-5,8,10,15H,1-3,6-7,9H2
InChIKeyJAHBZOITPQMJLU-UHFFFAOYSA-N
XLogP2.96
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.96
H-Bond Donors ≤ 51
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

5-fluoro-N-[3-(2-methoxyethoxy)propyl]-2-nitroaniline
CID 107302311
N-[3-(cyclopropylmethoxy)propyl]-4-methyl-2-nitroaniline
CID 103720881
4-[(5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol
CID 106130359
N-cyclopropyl-N'-(5-fluoro-2-nitrophenyl)ethane-1,2-diamine
CID 62665396
4-[3-(cyclopropylmethoxy)propylamino]-2-nitrobenzonitrile
CID 103746183
N-[3-(cyclopropylmethoxy)propyl]-3-ethoxy-4-nitroaniline
CID 103718704
5-fluoro-2-nitro-N-propylaniline
CID 50987928
N-[3-(cyclopropylmethoxy)propyl]-6-methyl-3-nitropyridin-2-amine
CID 103779538
5-(5-fluoro-2-nitroanilino)pentanoic acid
CID 18695414
N-[2-(3-aminophenoxy)ethyl]-5-fluoro-2-nitroaniline
CID 63238025
N-[3-(5-fluoro-2-nitroanilino)propyl]methanesulfonamide
CID 107302314
tert-butyl 4-(5-fluoro-2-nitroanilino)butanoate
CID 157281033

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclopropylmethoxy)propyl]-5-fluoro-2-nitroaniline?
The IUPAC name of N-[3-(cyclopropylmethoxy)propyl]-5-fluoro-2-nitroaniline (CID 107302309) is N-[3-(cyclopropylmethoxy)propyl]-5-fluoro-2-nitroaniline.
What is the SMILES notation for N-[3-(cyclopropylmethoxy)propyl]-5-fluoro-2-nitroaniline?
The canonical SMILES for N-[3-(cyclopropylmethoxy)propyl]-5-fluoro-2-nitroaniline is O=[N+]([O-])c1ccc(F)cc1NCCCOCC1CC1.
What is the InChIKey of N-[3-(cyclopropylmethoxy)propyl]-5-fluoro-2-nitroaniline?
The InChIKey is JAHBZOITPQMJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c14-11-4-5-13(16(17)18)12(8-11)15-6-1-7-19-9-10-2-3-10/h4-5,8,10,15H,1-3,6-7,9H2.
What are the key properties of N-[3-(cyclopropylmethoxy)propyl]-5-fluoro-2-nitroaniline?
N-[3-(cyclopropylmethoxy)propyl]-5-fluoro-2-nitroaniline has a molecular weight of 268.29 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclopropylmethoxy)propyl]-5-fluoro-2-nitroaniline is sourced from PubChem (CID 107302309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).