N,N-diheptyl-2-nitroaniline

C20H34N2O2 — CID 139722585

IUPACN,N-diheptyl-2-nitroaniline
SMILESCCCCCCCN(CCCCCCC)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H34N2O2/c1-3-5-7-9-13-17-21(18-14-10-8-6-4-2)19-15-11-12-16-20(19)22(23)24/h11-12,15-16H,3-10,13-14,17-18H2,1-2H3
InChIKeyVIXPIZSRURKFCZ-UHFFFAOYSA-N
MW334.50 g/mol
LogP6.34
Rot. Bonds14

About N,N-diheptyl-2-nitroaniline

N,N-diheptyl-2-nitroaniline (PubChem CID 139722585) has the molecular formula C20H34N2O2 and a molecular weight of 334.50 g/mol. Its IUPAC name is N,N-diheptyl-2-nitroaniline.

Molecular Properties

Compound NameN,N-diheptyl-2-nitroaniline
PubChem CID139722585
Molecular FormulaC20H34N2O2
Molecular Weight334.50 g/mol
Exact Mass334.26
IUPAC NameN,N-diheptyl-2-nitroaniline
SMILESCCCCCCCN(CCCCCCC)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H34N2O2/c1-3-5-7-9-13-17-21(18-14-10-8-6-4-2)19-15-11-12-16-20(19)22(23)24/h11-12,15-16H,3-10,13-14,17-18H2,1-2H3
InChIKeyVIXPIZSRURKFCZ-UHFFFAOYSA-N
XLogP6.34
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 56.34
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

2-nitro-N,N-dioctylaniline
CID 138786720
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 N,N-diheptyl-2-nitroaniline?
The IUPAC name of N,N-diheptyl-2-nitroaniline (CID 139722585) is N,N-diheptyl-2-nitroaniline.
What is the SMILES notation for N,N-diheptyl-2-nitroaniline?
The canonical SMILES for N,N-diheptyl-2-nitroaniline is CCCCCCCN(CCCCCCC)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N,N-diheptyl-2-nitroaniline?
The InChIKey is VIXPIZSRURKFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O2/c1-3-5-7-9-13-17-21(18-14-10-8-6-4-2)19-15-11-12-16-20(19)22(23)24/h11-12,15-16H,3-10,13-14,17-18H2,1-2H3.
What are the key properties of N,N-diheptyl-2-nitroaniline?
N,N-diheptyl-2-nitroaniline has a molecular weight of 334.50 g/mol, XLogP of 6.34, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diheptyl-2-nitroaniline is sourced from PubChem (CID 139722585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).