3-N-(1-cyclohexylethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine

C16H25N3O2 — CID 80801597

IUPAC3-N-(1-cyclohexylethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
SMILESCCNc1cc(NC(C)C2CCCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H25N3O2/c1-3-17-14-9-15(11-16(10-14)19(20)21)18-12(2)13-7-5-4-6-8-13/h9-13,17-18H,3-8H2,1-2H3
InChIKeyTZGPOXMHTDYKPU-UHFFFAOYSA-N
MW291.40 g/mol
LogP4.41
Rot. Bonds6

About 3-N-(1-cyclohexylethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine

3-N-(1-cyclohexylethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine (PubChem CID 80801597) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 3-N-(1-cyclohexylethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(1-cyclohexylethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
PubChem CID80801597
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name3-N-(1-cyclohexylethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
SMILESCCNc1cc(NC(C)C2CCCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H25N3O2/c1-3-17-14-9-15(11-16(10-14)19(20)21)18-12(2)13-7-5-4-6-8-13/h9-13,17-18H,3-8H2,1-2H3
InChIKeyTZGPOXMHTDYKPU-UHFFFAOYSA-N
XLogP4.41
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-N-(cyclohexylmethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80783944
N-(1-cyclopropylethyl)-3-ethoxy-5-nitroaniline
CID 80725241
2,6-dichloro-N-(1-cyclopentylethyl)-4-nitroaniline
CID 106891570
3-N-(1-ethoxypropan-2-yl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80813774
2-[3-(ethylamino)-5-nitroanilino]-N,N-dimethylpropanamide
CID 80803534
1-N-ethyl-3-N-(3-ethylcyclohexyl)-5-nitrobenzene-1,3-diamine
CID 80826908
N-ethyl-3-nitro-5-propan-2-yloxyaniline
CID 80721910
3-methyl-5-nitro-N-(1-piperidin-3-ylethyl)aniline
CID 112649430
1-N-ethyl-5-nitro-3-N-(2-piperidin-1-ylethyl)benzene-1,3-diamine
CID 80785577
3-chloro-N-(1-cyclohexylethyl)-4-nitroaniline
CID 82864806
4-bromo-N-(1-cyclohexylethyl)-3-nitroaniline
CID 79767906
1-N-ethyl-5-nitro-3-N-(thiolan-3-ylmethyl)benzene-1,3-diamine
CID 107298734

Frequently Asked Questions

What is the IUPAC name of 3-N-(1-cyclohexylethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(1-cyclohexylethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine (CID 80801597) is 3-N-(1-cyclohexylethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(1-cyclohexylethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(1-cyclohexylethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine is CCNc1cc(NC(C)C2CCCCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-(1-cyclohexylethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine?
The InChIKey is TZGPOXMHTDYKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-3-17-14-9-15(11-16(10-14)19(20)21)18-12(2)13-7-5-4-6-8-13/h9-13,17-18H,3-8H2,1-2H3.
What are the key properties of 3-N-(1-cyclohexylethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine?
3-N-(1-cyclohexylethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine has a molecular weight of 291.40 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1-cyclohexylethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80801597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).