1-N-ethyl-3-N-(4-ethylcyclohexyl)-2-nitrobenzene-1,3-diamine

C16H25N3O2 — CID 80780765

IUPAC1-N-ethyl-3-N-(4-ethylcyclohexyl)-2-nitrobenzene-1,3-diamine
SMILESCCNc1cccc(NC2CCC(CC)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O2/c1-3-12-8-10-13(11-9-12)18-15-7-5-6-14(17-4-2)16(15)19(20)21/h5-7,12-13,17-18H,3-4,8-11H2,1-2H3
InChIKeyBUKJZZPYAJWRLX-UHFFFAOYSA-N
MW291.39 g/mol
LogP4.41
Rot. Bonds6

About 1-N-ethyl-3-N-(4-ethylcyclohexyl)-2-nitrobenzene-1,3-diamine

1-N-ethyl-3-N-(4-ethylcyclohexyl)-2-nitrobenzene-1,3-diamine (PubChem CID 80780765) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-N-ethyl-3-N-(4-ethylcyclohexyl)-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-ethyl-3-N-(4-ethylcyclohexyl)-2-nitrobenzene-1,3-diamine
PubChem CID80780765
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name1-N-ethyl-3-N-(4-ethylcyclohexyl)-2-nitrobenzene-1,3-diamine
SMILESCCNc1cccc(NC2CCC(CC)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O2/c1-3-12-8-10-13(11-9-12)18-15-7-5-6-14(17-4-2)16(15)19(20)21/h5-7,12-13,17-18H,3-4,8-11H2,1-2H3
InChIKeyBUKJZZPYAJWRLX-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 ≤ 500291.39
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

1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
3-N-(cyclopentylmethyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80784463
3-N-(1-cyclopropylpyrrolidin-3-yl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80792318
N-[(4-ethylcyclohexyl)methyl]-3-hydrazinyl-2-nitroaniline
CID 80901021
N-cyclopropyl-2-[3-(ethylamino)-2-nitroanilino]acetamide
CID 80792309
3-[[3-(ethylamino)-2-nitroanilino]methyl]cyclopentan-1-ol
CID 106137977
[4-(3-methylsulfonyl-2-nitroanilino)cyclohexyl]methanol
CID 133414417
3-N-(cyclopropylmethyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80770395
3-bromo-N-ethyl-2-nitroaniline
CID 119085708
N-(4-ethylcyclohexyl)-2-methyl-4-nitroaniline
CID 43719897
1-N-ethyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
CID 80777995
3-N-(cyclobutylmethyl)-1-N-ethyl-3-N-methyl-2-nitrobenzene-1,3-diamine
CID 80825696

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-3-N-(4-ethylcyclohexyl)-2-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-ethyl-3-N-(4-ethylcyclohexyl)-2-nitrobenzene-1,3-diamine (CID 80780765) is 1-N-ethyl-3-N-(4-ethylcyclohexyl)-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-ethyl-3-N-(4-ethylcyclohexyl)-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-ethyl-3-N-(4-ethylcyclohexyl)-2-nitrobenzene-1,3-diamine is CCNc1cccc(NC2CCC(CC)CC2)c1[N+](=O)[O-].
What is the InChIKey of 1-N-ethyl-3-N-(4-ethylcyclohexyl)-2-nitrobenzene-1,3-diamine?
The InChIKey is BUKJZZPYAJWRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-3-12-8-10-13(11-9-12)18-15-7-5-6-14(17-4-2)16(15)19(20)21/h5-7,12-13,17-18H,3-4,8-11H2,1-2H3.
What are the key properties of 1-N-ethyl-3-N-(4-ethylcyclohexyl)-2-nitrobenzene-1,3-diamine?
1-N-ethyl-3-N-(4-ethylcyclohexyl)-2-nitrobenzene-1,3-diamine has a molecular weight of 291.39 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 1-N-ethyl-3-N-(4-ethylcyclohexyl)-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80780765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).