2-nitro-N,N-dioctylaniline

C22H38N2O2 — CID 138786720

IUPAC2-nitro-N,N-dioctylaniline
SMILESCCCCCCCCN(CCCCCCCC)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H38N2O2/c1-3-5-7-9-11-15-19-23(20-16-12-10-8-6-4-2)21-17-13-14-18-22(21)24(25)26/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3
InChIKeyIBKRGAMSYYSJDI-UHFFFAOYSA-N
MW362.56 g/mol
LogP7.12
Rot. Bonds16

About 2-nitro-N,N-dioctylaniline

2-nitro-N,N-dioctylaniline (PubChem CID 138786720) has the molecular formula C22H38N2O2 and a molecular weight of 362.56 g/mol. Its IUPAC name is 2-nitro-N,N-dioctylaniline.

Molecular Properties

Compound Name2-nitro-N,N-dioctylaniline
PubChem CID138786720
Molecular FormulaC22H38N2O2
Molecular Weight362.56 g/mol
Exact Mass362.29
IUPAC Name2-nitro-N,N-dioctylaniline
SMILESCCCCCCCCN(CCCCCCCC)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H38N2O2/c1-3-5-7-9-11-15-19-23(20-16-12-10-8-6-4-2)21-17-13-14-18-22(21)24(25)26/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3
InChIKeyIBKRGAMSYYSJDI-UHFFFAOYSA-N
XLogP7.12
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.56
LogP ≤ 57.12
H-Bond Donors ≤ 50
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

N,N-diheptyl-2-nitroaniline
CID 139722585
2-(2-nitro-N-propylanilino)ethanol
CID 61426021
N,N-didecyl-4,5-diiodo-2-nitroaniline
CID 10919462
N,N-dibutyl-2,4-dinitroaniline
CID 15758071
2-(dioctadecylamino)phenol
CID 67178725
3-(N-ethyl-2-nitroanilino)propanoic acid
CID 61010889
N,N-bis(methoxymethyl)-2-nitroaniline
CID 142764651
2-chloro-N,N-dihexylaniline
CID 139723528
(2-nitrophenyl)-propylcarbamic acid
CID 175264471
[4-(dibutylamino)-3-nitrophenyl]methanol
CID 28983399
N,N-dibutyl-4-(chloromethyl)-2-nitroaniline
CID 28983406
1-(N-ethyl-2-nitroanilino)propan-2-ol
CID 139729863

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N,N-dioctylaniline?
The IUPAC name of 2-nitro-N,N-dioctylaniline (CID 138786720) is 2-nitro-N,N-dioctylaniline.
What is the SMILES notation for 2-nitro-N,N-dioctylaniline?
The canonical SMILES for 2-nitro-N,N-dioctylaniline is CCCCCCCCN(CCCCCCCC)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N,N-dioctylaniline?
The InChIKey is IBKRGAMSYYSJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O2/c1-3-5-7-9-11-15-19-23(20-16-12-10-8-6-4-2)21-17-13-14-18-22(21)24(25)26/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3.
What are the key properties of 2-nitro-N,N-dioctylaniline?
2-nitro-N,N-dioctylaniline has a molecular weight of 362.56 g/mol, XLogP of 7.12, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N,N-dioctylaniline is sourced from PubChem (CID 138786720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).