4-(2-methylpropyl)-N-propan-2-ylaniline;[4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;2-(propan-2-yldisulfanyl)propane;N-propan-2-yl-4-(propan-2-yloxymethyl)aniline

C46H77N3O3S2 — CID 159691693

IUPAC4-(2-methylpropyl)-N-propan-2-ylaniline;[4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;2-(propan-2-yldisulfanyl)propane;N-propan-2-yl-4-(propan-2-yloxymethyl)aniline
SMILESCC(C)Cc1ccc(NC(C)C)cc1.CC(C)Nc1ccc(COC(=O)C(C)C)cc1.CC(C)Nc1ccc(COC(C)C)cc1.CC(C)SSC(C)C
InChIInChI=1S/C14H21NO2.C13H21NO.C13H21N.C6H14S2/c1-10(2)14(16)17-9-12-5-7-13(8-6-12)15-11(3)4;1-10(2)14-13-7-5-12(6-8-13)9-15-11(3)4;1-10(2)9-12-5-7-13(8-6-12)14-11(3)4;1-5(2)7-8-6(3)4/h5-8,10-11,15H,9H2,1-4H3;5-8,10-11,14H,9H2,1-4H3;5-8,10-11,14H,9H2,1-4H3;5-6H,1-4H3
InChIKeyMWMOLPSNBRZEJU-UHFFFAOYSA-N
MW784.27 g/mol
LogP13.53
Rot. Bonds17

About 4-(2-methylpropyl)-N-propan-2-ylaniline;[4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;2-(propan-2-yldisulfanyl)propane;N-propan-2-yl-4-(propan-2-yloxymethyl)aniline

4-(2-methylpropyl)-N-propan-2-ylaniline;[4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;2-(propan-2-yldisulfanyl)propane;N-propan-2-yl-4-(propan-2-yloxymethyl)aniline (PubChem CID 159691693) has the molecular formula C46H77N3O3S2 and a molecular weight of 784.27 g/mol. Its IUPAC name is 4-(2-methylpropyl)-N-propan-2-ylaniline;[4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;2-(propan-2-yldisulfanyl)propane;N-propan-2-yl-4-(propan-2-yloxymethyl)aniline.

Molecular Properties

Compound Name4-(2-methylpropyl)-N-propan-2-ylaniline;[4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;2-(propan-2-yldisulfanyl)propane;N-propan-2-yl-4-(propan-2-yloxymethyl)aniline
PubChem CID159691693
Molecular FormulaC46H77N3O3S2
Molecular Weight784.27 g/mol
Exact Mass783.54
IUPAC Name4-(2-methylpropyl)-N-propan-2-ylaniline;[4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;2-(propan-2-yldisulfanyl)propane;N-propan-2-yl-4-(propan-2-yloxymethyl)aniline
SMILESCC(C)Cc1ccc(NC(C)C)cc1.CC(C)Nc1ccc(COC(=O)C(C)C)cc1.CC(C)Nc1ccc(COC(C)C)cc1.CC(C)SSC(C)C
InChIInChI=1S/C14H21NO2.C13H21NO.C13H21N.C6H14S2/c1-10(2)14(16)17-9-12-5-7-13(8-6-12)15-11(3)4;1-10(2)14-13-7-5-12(6-8-13)9-15-11(3)4;1-10(2)9-12-5-7-13(8-6-12)14-11(3)4;1-5(2)7-8-6(3)4/h5-8,10-11,15H,9H2,1-4H3;5-8,10-11,14H,9H2,1-4H3;5-8,10-11,14H,9H2,1-4H3;5-6H,1-4H3
InChIKeyMWMOLPSNBRZEJU-UHFFFAOYSA-N
XLogP13.53
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.27
LogP ≤ 513.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 4-(2-methylpropyl)-N-propan-2-ylaniline;[4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;2-(propan-2-yldisulfanyl)propane;N-propan-2-yl-4-(propan-2-yloxymethyl)aniline with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-N-propan-2-ylaniline;[4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;2-(propan-2-yldisulfanyl)propane;N-propan-2-yl-4-(propan-2-yloxymethyl)aniline?
The IUPAC name of 4-(2-methylpropyl)-N-propan-2-ylaniline;[4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;2-(propan-2-yldisulfanyl)propane;N-propan-2-yl-4-(propan-2-yloxymethyl)aniline (CID 159691693) is 4-(2-methylpropyl)-N-propan-2-ylaniline;[4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;2-(propan-2-yldisulfanyl)propane;N-propan-2-yl-4-(propan-2-yloxymethyl)aniline.
What is the SMILES notation for 4-(2-methylpropyl)-N-propan-2-ylaniline;[4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;2-(propan-2-yldisulfanyl)propane;N-propan-2-yl-4-(propan-2-yloxymethyl)aniline?
The canonical SMILES for 4-(2-methylpropyl)-N-propan-2-ylaniline;[4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;2-(propan-2-yldisulfanyl)propane;N-propan-2-yl-4-(propan-2-yloxymethyl)aniline is CC(C)Cc1ccc(NC(C)C)cc1.CC(C)Nc1ccc(COC(=O)C(C)C)cc1.CC(C)Nc1ccc(COC(C)C)cc1.CC(C)SSC(C)C.
What is the InChIKey of 4-(2-methylpropyl)-N-propan-2-ylaniline;[4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;2-(propan-2-yldisulfanyl)propane;N-propan-2-yl-4-(propan-2-yloxymethyl)aniline?
The InChIKey is MWMOLPSNBRZEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2.C13H21NO.C13H21N.C6H14S2/c1-10(2)14(16)17-9-12-5-7-13(8-6-12)15-11(3)4;1-10(2)14-13-7-5-12(6-8-13)9-15-11(3)4;1-10(2)9-12-5-7-13(8-6-12)14-11(3)4;1-5(2)7-8-6(3)4/h5-8,10-11,15H,9H2,1-4H3;5-8,10-11,14H,9H2,1-4H3;5-8,10-11,14H,9H2,1-4H3;5-6H,1-4H3.
What are the key properties of 4-(2-methylpropyl)-N-propan-2-ylaniline;[4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;2-(propan-2-yldisulfanyl)propane;N-propan-2-yl-4-(propan-2-yloxymethyl)aniline?
4-(2-methylpropyl)-N-propan-2-ylaniline;[4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;2-(propan-2-yldisulfanyl)propane;N-propan-2-yl-4-(propan-2-yloxymethyl)aniline has a molecular weight of 784.27 g/mol, XLogP of 13.53, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-N-propan-2-ylaniline;[4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;2-(propan-2-yldisulfanyl)propane;N-propan-2-yl-4-(propan-2-yloxymethyl)aniline is sourced from PubChem (CID 159691693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).