N-butyl-3-chloro-N-methyl-5-nitroaniline

C11H15ClN2O2 — CID 146667663

IUPACN-butyl-3-chloro-N-methyl-5-nitroaniline
SMILESCCCCN(C)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H15ClN2O2/c1-3-4-5-13(2)10-6-9(12)7-11(8-10)14(15)16/h6-8H,3-5H2,1-2H3
InChIKeyKIAUUESPPGKLIM-UHFFFAOYSA-N
MW242.71 g/mol
LogP3.48
Rot. Bonds5

About N-butyl-3-chloro-N-methyl-5-nitroaniline

N-butyl-3-chloro-N-methyl-5-nitroaniline (PubChem CID 146667663) has the molecular formula C11H15ClN2O2 and a molecular weight of 242.71 g/mol. Its IUPAC name is N-butyl-3-chloro-N-methyl-5-nitroaniline.

Molecular Properties

Compound NameN-butyl-3-chloro-N-methyl-5-nitroaniline
PubChem CID146667663
Molecular FormulaC11H15ClN2O2
Molecular Weight242.71 g/mol
Exact Mass242.08
IUPAC NameN-butyl-3-chloro-N-methyl-5-nitroaniline
SMILESCCCCN(C)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H15ClN2O2/c1-3-4-5-13(2)10-6-9(12)7-11(8-10)14(15)16/h6-8H,3-5H2,1-2H3
InChIKeyKIAUUESPPGKLIM-UHFFFAOYSA-N
XLogP3.48
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.71
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-N,3-N-dimethyl-5-nitro-3-N-pentylbenzene-1,3-diamine
CID 80784506
N-hexyl-N-methyl-4-nitroaniline
CID 10799823
N'-(3-hydrazinyl-5-nitrophenyl)-N,N,N'-trimethylpropane-1,3-diamine
CID 80909909
3-fluoro-N-(3-methoxypropyl)-N-methyl-5-nitroaniline
CID 80752841
3-chloro-2-[methyl(pentyl)amino]-5-nitrobenzoic acid
CID 107190054
3-N-[2-(dimethylamino)ethyl]-3-N-methyl-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80845787
5-(3-methoxy-N-methyl-5-nitroanilino)pentan-1-ol
CID 107203458
N,N-dibutyl-3-nitroaniline;hydrochloride
CID 163332973
N-(3-chloro-5-nitrophenyl)-N-methylbenzenesulfonamide
CID 23206341
N-hexyl-N-methyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 71322282
N-(3-aminopropyl)-3-chloro-N-methyl-5-nitrobenzamide
CID 81482902
N-butyl-6-chloro-N-methyl-3-nitropyridin-2-amine
CID 43152647

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-chloro-N-methyl-5-nitroaniline?
The IUPAC name of N-butyl-3-chloro-N-methyl-5-nitroaniline (CID 146667663) is N-butyl-3-chloro-N-methyl-5-nitroaniline.
What is the SMILES notation for N-butyl-3-chloro-N-methyl-5-nitroaniline?
The canonical SMILES for N-butyl-3-chloro-N-methyl-5-nitroaniline is CCCCN(C)c1cc(Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of N-butyl-3-chloro-N-methyl-5-nitroaniline?
The InChIKey is KIAUUESPPGKLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2/c1-3-4-5-13(2)10-6-9(12)7-11(8-10)14(15)16/h6-8H,3-5H2,1-2H3.
What are the key properties of N-butyl-3-chloro-N-methyl-5-nitroaniline?
N-butyl-3-chloro-N-methyl-5-nitroaniline has a molecular weight of 242.71 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-chloro-N-methyl-5-nitroaniline is sourced from PubChem (CID 146667663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).