4-(1-adamantyloxy)-2-(methylsulfanylmethyl)aniline

C18H25NOS — CID 12510286

IUPAC4-(1-adamantyloxy)-2-(methylsulfanylmethyl)aniline
SMILESCSCc1cc(OC23CC4CC(CC(C4)C2)C3)ccc1N
InChIInChI=1S/C18H25NOS/c1-21-11-15-7-16(2-3-17(15)19)20-18-8-12-4-13(9-18)6-14(5-12)10-18/h2-3,7,12-14H,4-6,8-11,19H2,1H3
InChIKeyAJVJJRSTMONPCX-UHFFFAOYSA-N
MW303.47 g/mol
LogP4.48
Rot. Bonds4

About 4-(1-adamantyloxy)-2-(methylsulfanylmethyl)aniline

4-(1-adamantyloxy)-2-(methylsulfanylmethyl)aniline (PubChem CID 12510286) has the molecular formula C18H25NOS and a molecular weight of 303.47 g/mol. Its IUPAC name is 4-(1-adamantyloxy)-2-(methylsulfanylmethyl)aniline.

Molecular Properties

Compound Name4-(1-adamantyloxy)-2-(methylsulfanylmethyl)aniline
PubChem CID12510286
Molecular FormulaC18H25NOS
Molecular Weight303.47 g/mol
Exact Mass303.17
IUPAC Name4-(1-adamantyloxy)-2-(methylsulfanylmethyl)aniline
SMILESCSCc1cc(OC23CC4CC(CC(C4)C2)C3)ccc1N
InChIInChI=1S/C18H25NOS/c1-21-11-15-7-16(2-3-17(15)19)20-18-8-12-4-13(9-18)6-14(5-12)10-18/h2-3,7,12-14H,4-6,8-11,19H2,1H3
InChIKeyAJVJJRSTMONPCX-UHFFFAOYSA-N
XLogP4.48
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyloxy)-2-(methylsulfanylmethyl)aniline?
The IUPAC name of 4-(1-adamantyloxy)-2-(methylsulfanylmethyl)aniline (CID 12510286) is 4-(1-adamantyloxy)-2-(methylsulfanylmethyl)aniline.
What is the SMILES notation for 4-(1-adamantyloxy)-2-(methylsulfanylmethyl)aniline?
The canonical SMILES for 4-(1-adamantyloxy)-2-(methylsulfanylmethyl)aniline is CSCc1cc(OC23CC4CC(CC(C4)C2)C3)ccc1N.
What is the InChIKey of 4-(1-adamantyloxy)-2-(methylsulfanylmethyl)aniline?
The InChIKey is AJVJJRSTMONPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NOS/c1-21-11-15-7-16(2-3-17(15)19)20-18-8-12-4-13(9-18)6-14(5-12)10-18/h2-3,7,12-14H,4-6,8-11,19H2,1H3.
What are the key properties of 4-(1-adamantyloxy)-2-(methylsulfanylmethyl)aniline?
4-(1-adamantyloxy)-2-(methylsulfanylmethyl)aniline has a molecular weight of 303.47 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyloxy)-2-(methylsulfanylmethyl)aniline is sourced from PubChem (CID 12510286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).