4-ethoxy-N-(3-methylcyclohexyl)-2-nitroaniline

C15H22N2O3 — CID 60780992

IUPAC4-ethoxy-N-(3-methylcyclohexyl)-2-nitroaniline
SMILESCCOc1ccc(NC2CCCC(C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O3/c1-3-20-13-7-8-14(15(10-13)17(18)19)16-12-6-4-5-11(2)9-12/h7-8,10-12,16H,3-6,9H2,1-2H3
InChIKeyPTDAVSQKOIXJOR-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.98
Rot. Bonds5

About 4-ethoxy-N-(3-methylcyclohexyl)-2-nitroaniline

4-ethoxy-N-(3-methylcyclohexyl)-2-nitroaniline (PubChem CID 60780992) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-ethoxy-N-(3-methylcyclohexyl)-2-nitroaniline.

Molecular Properties

Compound Name4-ethoxy-N-(3-methylcyclohexyl)-2-nitroaniline
PubChem CID60780992
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name4-ethoxy-N-(3-methylcyclohexyl)-2-nitroaniline
SMILESCCOc1ccc(NC2CCCC(C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O3/c1-3-20-13-7-8-14(15(10-13)17(18)19)16-12-6-4-5-11(2)9-12/h7-8,10-12,16H,3-6,9H2,1-2H3
InChIKeyPTDAVSQKOIXJOR-UHFFFAOYSA-N
XLogP3.98
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

4-chloro-N-(3-methylcyclohexyl)-2-nitroaniline
CID 43317145
N-(4-ethoxy-2-nitrophenyl)-1-methylpiperidin-4-amine
CID 60780977
4-[(3-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 43428258
4-ethoxy-2-methyl-N-(3-methylcyclopentyl)aniline
CID 64500477
4-(cyclopropylamino)-N'-(4-ethoxybenzoyl)-3-nitrobenzohydrazide
CID 9160811
1-N,3-N-bis(2,4-dinitrophenyl)cyclohexane-1,3-diamine
CID 155539944
2-bromo-N-(3-methylcyclohexyl)-4-nitroaniline
CID 43742254
N-(4-chloro-2-nitrophenyl)-4-methylcycloheptan-1-amine
CID 65081347
4-ethoxy-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline
CID 82835137
N-(3-cyclopropylcyclohexyl)-4-ethoxy-2-methylaniline
CID 64624806
(2R,3R,4S,5S)-2-(4-ethoxy-2-nitroanilino)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7060162
N-(4-ethoxy-2-nitrophenyl)methanesulfonamide
CID 60640247

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-(3-methylcyclohexyl)-2-nitroaniline?
The IUPAC name of 4-ethoxy-N-(3-methylcyclohexyl)-2-nitroaniline (CID 60780992) is 4-ethoxy-N-(3-methylcyclohexyl)-2-nitroaniline.
What is the SMILES notation for 4-ethoxy-N-(3-methylcyclohexyl)-2-nitroaniline?
The canonical SMILES for 4-ethoxy-N-(3-methylcyclohexyl)-2-nitroaniline is CCOc1ccc(NC2CCCC(C)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-ethoxy-N-(3-methylcyclohexyl)-2-nitroaniline?
The InChIKey is PTDAVSQKOIXJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-3-20-13-7-8-14(15(10-13)17(18)19)16-12-6-4-5-11(2)9-12/h7-8,10-12,16H,3-6,9H2,1-2H3.
What are the key properties of 4-ethoxy-N-(3-methylcyclohexyl)-2-nitroaniline?
4-ethoxy-N-(3-methylcyclohexyl)-2-nitroaniline has a molecular weight of 278.35 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-(3-methylcyclohexyl)-2-nitroaniline is sourced from PubChem (CID 60780992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).