N-cyclohexyl-N-ethyl-2,4-dinitroaniline

C14H19N3O4 — CID 9282678

IUPACN-cyclohexyl-N-ethyl-2,4-dinitroaniline
SMILESCCN(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C14H19N3O4/c1-2-15(11-6-4-3-5-7-11)13-9-8-12(16(18)19)10-14(13)17(20)21/h8-11H,2-7H2,1H3
InChIKeyMPOIHZFUQLKAEW-UHFFFAOYSA-N
MW293.32 g/mol
LogP3.66
Rot. Bonds5

About N-cyclohexyl-N-ethyl-2,4-dinitroaniline

N-cyclohexyl-N-ethyl-2,4-dinitroaniline (PubChem CID 9282678) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is N-cyclohexyl-N-ethyl-2,4-dinitroaniline.

Molecular Properties

Compound NameN-cyclohexyl-N-ethyl-2,4-dinitroaniline
PubChem CID9282678
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC NameN-cyclohexyl-N-ethyl-2,4-dinitroaniline
SMILESCCN(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C14H19N3O4/c1-2-15(11-6-4-3-5-7-11)13-9-8-12(16(18)19)10-14(13)17(20)21/h8-11H,2-7H2,1H3
InChIKeyMPOIHZFUQLKAEW-UHFFFAOYSA-N
XLogP3.66
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N-cyclohexyl-N-ethyl-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 140744594
1-[4-[cyclopentyl(ethyl)amino]-3-nitrophenyl]ethanone
CID 43541256
1-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]ethanol
CID 43506131
3-[cyclohexyl(ethyl)amino]-4-nitrobenzoic acid
CID 82769713
N-ethyl-N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine
CID 140744470
5-[cyclohexyl(ethyl)amino]-2-nitrobenzonitrile
CID 115500862
4-N-ethyl-4-N-(2-fluoro-4-nitrophenyl)cyclohexane-1,4-diamine
CID 79111478
N-ethyl-N-(4-methyl-2-nitrophenyl)piperidin-3-amine
CID 63636312
(E)-3-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]prop-2-enoic acid
CID 43264403
2-(N-methyl-2,4-dinitroanilino)cyclohexan-1-ol
CID 102636088
2-(N-cyclohexyl-4-iodo-2-nitroanilino)ethanol
CID 66080534
N-(4-bromocyclohexyl)-N-ethyl-2-nitroaniline
CID 142800295

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-ethyl-2,4-dinitroaniline?
The IUPAC name of N-cyclohexyl-N-ethyl-2,4-dinitroaniline (CID 9282678) is N-cyclohexyl-N-ethyl-2,4-dinitroaniline.
What is the SMILES notation for N-cyclohexyl-N-ethyl-2,4-dinitroaniline?
The canonical SMILES for N-cyclohexyl-N-ethyl-2,4-dinitroaniline is CCN(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N-ethyl-2,4-dinitroaniline?
The InChIKey is MPOIHZFUQLKAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-2-15(11-6-4-3-5-7-11)13-9-8-12(16(18)19)10-14(13)17(20)21/h8-11H,2-7H2,1H3.
What are the key properties of N-cyclohexyl-N-ethyl-2,4-dinitroaniline?
N-cyclohexyl-N-ethyl-2,4-dinitroaniline has a molecular weight of 293.32 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-ethyl-2,4-dinitroaniline is sourced from PubChem (CID 9282678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).