N-heptyl-2-methyl-5-nitroaniline

C14H22N2O2 — CID 43718518

IUPACN-heptyl-2-methyl-5-nitroaniline
SMILESCCCCCCCNc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C14H22N2O2/c1-3-4-5-6-7-10-15-14-11-13(16(17)18)9-8-12(14)2/h8-9,11,15H,3-7,10H2,1-2H3
InChIKeyZDTLABNQTOLNEE-UHFFFAOYSA-N
MW250.34 g/mol
LogP4.29
Rot. Bonds8

About N-heptyl-2-methyl-5-nitroaniline

N-heptyl-2-methyl-5-nitroaniline (PubChem CID 43718518) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is N-heptyl-2-methyl-5-nitroaniline.

Molecular Properties

Compound NameN-heptyl-2-methyl-5-nitroaniline
PubChem CID43718518
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC NameN-heptyl-2-methyl-5-nitroaniline
SMILESCCCCCCCNc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C14H22N2O2/c1-3-4-5-6-7-10-15-14-11-13(16(17)18)9-8-12(14)2/h8-9,11,15H,3-7,10H2,1-2H3
InChIKeyZDTLABNQTOLNEE-UHFFFAOYSA-N
XLogP4.29
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-methyl-5-nitro-N-octylaniline
CID 43718449
2-fluoro-5-nitro-N-pentylaniline
CID 43718990
2-iodo-4-nitro-N-octylaniline
CID 115568882
N-(4-methoxybutyl)-2-methyl-5-nitroaniline
CID 55091211
4-nitro-2-(pentylamino)benzenesulfonamide
CID 133462528
2,4-dimethyl-5-nitro-N-octylaniline
CID 104757498
actinium;2-(2-methyl-5-nitroanilino)ethylazanide
CID 21364796
5-nitro-2-(pentylamino)benzoic acid
CID 29269659
4,5-dimethyl-2-nitro-N-octylaniline
CID 63476739
2-methyl-5-(2-methyl-5-nitroanilino)pentan-1-ol
CID 106158445
3-(2-methyl-5-nitroanilino)-N-propylpropanamide
CID 55091259
N-hexyl-2-methyl-4-nitrobenzenesulfonamide
CID 37477665

Frequently Asked Questions

What is the IUPAC name of N-heptyl-2-methyl-5-nitroaniline?
The IUPAC name of N-heptyl-2-methyl-5-nitroaniline (CID 43718518) is N-heptyl-2-methyl-5-nitroaniline.
What is the SMILES notation for N-heptyl-2-methyl-5-nitroaniline?
The canonical SMILES for N-heptyl-2-methyl-5-nitroaniline is CCCCCCCNc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of N-heptyl-2-methyl-5-nitroaniline?
The InChIKey is ZDTLABNQTOLNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-3-4-5-6-7-10-15-14-11-13(16(17)18)9-8-12(14)2/h8-9,11,15H,3-7,10H2,1-2H3.
What are the key properties of N-heptyl-2-methyl-5-nitroaniline?
N-heptyl-2-methyl-5-nitroaniline has a molecular weight of 250.34 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptyl-2-methyl-5-nitroaniline is sourced from PubChem (CID 43718518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).