N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-nitroaniline

C17H25N3O2 — CID 3449998

IUPACN-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-nitroaniline
SMILESCCC(C)(C)C1CCC(=NNc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H25N3O2/c1-4-17(2,3)13-5-7-14(8-6-13)18-19-15-9-11-16(12-10-15)20(21)22/h9-13,19H,4-8H2,1-3H3/b18-14-
InChIKeyRSMZBZVMZXUQEB-JXAWBTAJSA-N
MW303.41 g/mol
LogP4.99
Rot. Bonds5

About N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-nitroaniline

N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-nitroaniline (PubChem CID 3449998) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-nitroaniline.

Molecular Properties

Compound NameN-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-nitroaniline
PubChem CID3449998
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC NameN-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-nitroaniline
SMILESCCC(C)(C)C1CCC(=NNc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H25N3O2/c1-4-17(2,3)13-5-7-14(8-6-13)18-19-15-9-11-16(12-10-15)20(21)22/h9-13,19H,4-8H2,1-3H3/b18-14-
InChIKeyRSMZBZVMZXUQEB-JXAWBTAJSA-N
XLogP4.99
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-nitroaniline?
The IUPAC name of N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-nitroaniline (CID 3449998) is N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-nitroaniline.
What is the SMILES notation for N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-nitroaniline?
The canonical SMILES for N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-nitroaniline is CCC(C)(C)C1CCC(=NNc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-nitroaniline?
The InChIKey is RSMZBZVMZXUQEB-JXAWBTAJSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-4-17(2,3)13-5-7-14(8-6-13)18-19-15-9-11-16(12-10-15)20(21)22/h9-13,19H,4-8H2,1-3H3/b18-14-.
What are the key properties of N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-nitroaniline?
N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-nitroaniline has a molecular weight of 303.41 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-nitroaniline is sourced from PubChem (CID 3449998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).