4-[[4-(3,5-dimethylcyclohexyl)anilino]methyl]aniline

C21H28N2 — CID 59230054

IUPAC4-[[4-(3,5-dimethylcyclohexyl)anilino]methyl]aniline
SMILESCC1CC(C)CC(c2ccc(NCc3ccc(N)cc3)cc2)C1
InChIInChI=1S/C21H28N2/c1-15-11-16(2)13-19(12-15)18-5-9-21(10-6-18)23-14-17-3-7-20(22)8-4-17/h3-10,15-16,19,23H,11-14,22H2,1-2H3
InChIKeyYWHOCYVZFCLFCE-UHFFFAOYSA-N
MW308.47 g/mol
LogP5.42
Rot. Bonds4

About 4-[[4-(3,5-dimethylcyclohexyl)anilino]methyl]aniline

4-[[4-(3,5-dimethylcyclohexyl)anilino]methyl]aniline (PubChem CID 59230054) has the molecular formula C21H28N2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 4-[[4-(3,5-dimethylcyclohexyl)anilino]methyl]aniline.

Molecular Properties

Compound Name4-[[4-(3,5-dimethylcyclohexyl)anilino]methyl]aniline
PubChem CID59230054
Molecular FormulaC21H28N2
Molecular Weight308.47 g/mol
Exact Mass308.23
IUPAC Name4-[[4-(3,5-dimethylcyclohexyl)anilino]methyl]aniline
SMILESCC1CC(C)CC(c2ccc(NCc3ccc(N)cc3)cc2)C1
InChIInChI=1S/C21H28N2/c1-15-11-16(2)13-19(12-15)18-5-9-21(10-6-18)23-14-17-3-7-20(22)8-4-17/h3-10,15-16,19,23H,11-14,22H2,1-2H3
InChIKeyYWHOCYVZFCLFCE-UHFFFAOYSA-N
XLogP5.42
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.47
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,5-dimethylcyclohexyl)anilino]methyl]aniline?
The IUPAC name of 4-[[4-(3,5-dimethylcyclohexyl)anilino]methyl]aniline (CID 59230054) is 4-[[4-(3,5-dimethylcyclohexyl)anilino]methyl]aniline.
What is the SMILES notation for 4-[[4-(3,5-dimethylcyclohexyl)anilino]methyl]aniline?
The canonical SMILES for 4-[[4-(3,5-dimethylcyclohexyl)anilino]methyl]aniline is CC1CC(C)CC(c2ccc(NCc3ccc(N)cc3)cc2)C1.
What is the InChIKey of 4-[[4-(3,5-dimethylcyclohexyl)anilino]methyl]aniline?
The InChIKey is YWHOCYVZFCLFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2/c1-15-11-16(2)13-19(12-15)18-5-9-21(10-6-18)23-14-17-3-7-20(22)8-4-17/h3-10,15-16,19,23H,11-14,22H2,1-2H3.
What are the key properties of 4-[[4-(3,5-dimethylcyclohexyl)anilino]methyl]aniline?
4-[[4-(3,5-dimethylcyclohexyl)anilino]methyl]aniline has a molecular weight of 308.47 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,5-dimethylcyclohexyl)anilino]methyl]aniline is sourced from PubChem (CID 59230054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).