N-[2-(aminomethyl)cyclohexyl]-3-ethoxy-5-nitroaniline

C15H23N3O3 — CID 80744511

IUPACN-[2-(aminomethyl)cyclohexyl]-3-ethoxy-5-nitroaniline
SMILESCCOc1cc(NC2CCCCC2CN)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O3/c1-2-21-14-8-12(7-13(9-14)18(19)20)17-15-6-4-3-5-11(15)10-16/h7-9,11,15,17H,2-6,10,16H2,1H3
InChIKeyIFJIWVYQCFAVHA-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.92
Rot. Bonds6

About N-[2-(aminomethyl)cyclohexyl]-3-ethoxy-5-nitroaniline

N-[2-(aminomethyl)cyclohexyl]-3-ethoxy-5-nitroaniline (PubChem CID 80744511) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-3-ethoxy-5-nitroaniline.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-3-ethoxy-5-nitroaniline
PubChem CID80744511
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-3-ethoxy-5-nitroaniline
SMILESCCOc1cc(NC2CCCCC2CN)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O3/c1-2-21-14-8-12(7-13(9-14)18(19)20)17-15-6-4-3-5-11(15)10-16/h7-9,11,15,17H,2-6,10,16H2,1H3
InChIKeyIFJIWVYQCFAVHA-UHFFFAOYSA-N
XLogP2.92
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.92
H-Bond Donors ≤ 52
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-(2-methylcyclohexyl)-3-nitro-5-propoxyaniline
CID 80732060
N-(4,4-dimethylcyclohexyl)-3-ethoxy-5-nitroaniline
CID 80732628
trans-(1R,2R)-2-N-(3-methoxy-5-nitrophenyl)cyclohexane-1,2-diamine
CID 102738670
N-(2-cyclohexylethyl)-3-ethoxy-5-nitroaniline
CID 80733139
5-ethoxy-3-N-(2-ethylcyclohexyl)benzene-1,3-diamine
CID 80745810
N-(3-ethoxy-5-nitrophenyl)-1-methylpiperidin-3-amine
CID 80724323
N'-(3-ethoxy-5-nitrophenyl)propane-1,3-diamine
CID 80737512
3-ethoxy-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline
CID 80731706
N-(2,2-dicyclopropylethyl)-3-ethoxy-5-nitroaniline
CID 80731945
N-(3-ethoxy-5-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 80724445
2-methyl-N-(3-nitro-5-propoxyphenyl)piperidin-3-amine
CID 114695450
[2-(3-amino-5-nitroanilino)cyclohexyl]methanol
CID 106368183

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-3-ethoxy-5-nitroaniline?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-3-ethoxy-5-nitroaniline (CID 80744511) is N-[2-(aminomethyl)cyclohexyl]-3-ethoxy-5-nitroaniline.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-3-ethoxy-5-nitroaniline?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-3-ethoxy-5-nitroaniline is CCOc1cc(NC2CCCCC2CN)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-3-ethoxy-5-nitroaniline?
The InChIKey is IFJIWVYQCFAVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-2-21-14-8-12(7-13(9-14)18(19)20)17-15-6-4-3-5-11(15)10-16/h7-9,11,15,17H,2-6,10,16H2,1H3.
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-3-ethoxy-5-nitroaniline?
N-[2-(aminomethyl)cyclohexyl]-3-ethoxy-5-nitroaniline has a molecular weight of 293.37 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-3-ethoxy-5-nitroaniline is sourced from PubChem (CID 80744511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).