4-[[4-(2,2-diethylmorpholin-4-yl)anilino]methyl]aniline

C21H29N3O — CID 59231458

IUPAC4-[[4-(2,2-diethylmorpholin-4-yl)anilino]methyl]aniline
SMILESCCC1(CC)CN(c2ccc(NCc3ccc(N)cc3)cc2)CCO1
InChIInChI=1S/C21H29N3O/c1-3-21(4-2)16-24(13-14-25-21)20-11-9-19(10-12-20)23-15-17-5-7-18(22)8-6-17/h5-12,23H,3-4,13-16,22H2,1-2H3
InChIKeyRZFRVHCSLHQUJR-UHFFFAOYSA-N
MW339.48 g/mol
LogP4.28
Rot. Bonds6

About 4-[[4-(2,2-diethylmorpholin-4-yl)anilino]methyl]aniline

4-[[4-(2,2-diethylmorpholin-4-yl)anilino]methyl]aniline (PubChem CID 59231458) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is 4-[[4-(2,2-diethylmorpholin-4-yl)anilino]methyl]aniline.

Molecular Properties

Compound Name4-[[4-(2,2-diethylmorpholin-4-yl)anilino]methyl]aniline
PubChem CID59231458
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name4-[[4-(2,2-diethylmorpholin-4-yl)anilino]methyl]aniline
SMILESCCC1(CC)CN(c2ccc(NCc3ccc(N)cc3)cc2)CCO1
InChIInChI=1S/C21H29N3O/c1-3-21(4-2)16-24(13-14-25-21)20-11-9-19(10-12-20)23-15-17-5-7-18(22)8-6-17/h5-12,23H,3-4,13-16,22H2,1-2H3
InChIKeyRZFRVHCSLHQUJR-UHFFFAOYSA-N
XLogP4.28
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(4-piperidin-1-ylanilino)methyl]aniline
CID 83949136
N-[4-[[4-(2,2-diethylmorpholin-4-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide
CID 70939448
4-(tert-butylsulfonylamino)-N-[4-(2,2-diethylmorpholin-4-yl)phenyl]benzamide
CID 20629964
4-N-[(4-butylphenyl)methyl]benzene-1,4-diamine
CID 59230081
2,2-diethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine
CID 159335075
4-[[4-(oxan-4-yloxy)anilino]methyl]aniline
CID 59230554
N-benzyl-4-(4-ethylpiperazin-1-yl)aniline
CID 112721983
N-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-5-amine
CID 107588098
N-(2,2-dimethylpropyl)-4-morpholin-4-ylaniline
CID 20785895
N-benzyl-4-pyrrolidin-1-ylaniline
CID 918774
N-(1,3-benzodioxol-5-ylmethyl)-4-morpholin-4-ylaniline
CID 755929
4-[4-(bromomethyl)phenyl]-2,2-dimethylmorpholine
CID 107080567

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,2-diethylmorpholin-4-yl)anilino]methyl]aniline?
The IUPAC name of 4-[[4-(2,2-diethylmorpholin-4-yl)anilino]methyl]aniline (CID 59231458) is 4-[[4-(2,2-diethylmorpholin-4-yl)anilino]methyl]aniline.
What is the SMILES notation for 4-[[4-(2,2-diethylmorpholin-4-yl)anilino]methyl]aniline?
The canonical SMILES for 4-[[4-(2,2-diethylmorpholin-4-yl)anilino]methyl]aniline is CCC1(CC)CN(c2ccc(NCc3ccc(N)cc3)cc2)CCO1.
What is the InChIKey of 4-[[4-(2,2-diethylmorpholin-4-yl)anilino]methyl]aniline?
The InChIKey is RZFRVHCSLHQUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O/c1-3-21(4-2)16-24(13-14-25-21)20-11-9-19(10-12-20)23-15-17-5-7-18(22)8-6-17/h5-12,23H,3-4,13-16,22H2,1-2H3.
What are the key properties of 4-[[4-(2,2-diethylmorpholin-4-yl)anilino]methyl]aniline?
4-[[4-(2,2-diethylmorpholin-4-yl)anilino]methyl]aniline has a molecular weight of 339.48 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,2-diethylmorpholin-4-yl)anilino]methyl]aniline is sourced from PubChem (CID 59231458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).