N-hexyl-N-methyl-4-nitroaniline

C13H20N2O2 — CID 10799823

IUPACN-hexyl-N-methyl-4-nitroaniline
SMILESCCCCCCN(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20N2O2/c1-3-4-5-6-11-14(2)12-7-9-13(10-8-12)15(16)17/h7-10H,3-6,11H2,1-2H3
InChIKeySGTAGQDNMIIMLJ-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.61
Rot. Bonds7

About N-hexyl-N-methyl-4-nitroaniline

N-hexyl-N-methyl-4-nitroaniline (PubChem CID 10799823) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is N-hexyl-N-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-hexyl-N-methyl-4-nitroaniline
PubChem CID10799823
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC NameN-hexyl-N-methyl-4-nitroaniline
SMILESCCCCCCN(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20N2O2/c1-3-4-5-6-11-14(2)12-7-9-13(10-8-12)15(16)17/h7-10H,3-6,11H2,1-2H3
InChIKeySGTAGQDNMIIMLJ-UHFFFAOYSA-N
XLogP3.61
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

N-hexyl-N-methyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 71322282
N-methyl-N-(4-nitrophenyl)octanamide
CID 71368131
N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine
CID 12923057
1-N,3-N-dimethyl-5-nitro-3-N-pentylbenzene-1,3-diamine
CID 80784506
1-bromotetradecane;4-nitrobenzenethiol
CID 174616685
1-N,4-N-dibutyl-1-N,4-N-dimethylbenzene-1,4-diamine
CID 18699513
N-heptyl-N-methylaniline
CID 54015540
N-hexyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline
CID 138347503
1-[4-[methyl(pentyl)amino]-2-nitrophenyl]ethanone
CID 104529539
N-methyl-N-[4-(4-nitrophenyl)butyl]heptan-1-amine;oxalic acid
CID 173432906
4-N-methyl-4-N-pentylbenzene-1,4-diamine
CID 28894857
N-dodecyl-N-methylaniline;hydrochloride
CID 23333551

Frequently Asked Questions

What is the IUPAC name of N-hexyl-N-methyl-4-nitroaniline?
The IUPAC name of N-hexyl-N-methyl-4-nitroaniline (CID 10799823) is N-hexyl-N-methyl-4-nitroaniline.
What is the SMILES notation for N-hexyl-N-methyl-4-nitroaniline?
The canonical SMILES for N-hexyl-N-methyl-4-nitroaniline is CCCCCCN(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-hexyl-N-methyl-4-nitroaniline?
The InChIKey is SGTAGQDNMIIMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-3-4-5-6-11-14(2)12-7-9-13(10-8-12)15(16)17/h7-10H,3-6,11H2,1-2H3.
What are the key properties of N-hexyl-N-methyl-4-nitroaniline?
N-hexyl-N-methyl-4-nitroaniline has a molecular weight of 236.31 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-N-methyl-4-nitroaniline is sourced from PubChem (CID 10799823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).