5-(1-adamantyl)-2-methylaniline;hydrochloride

C17H24ClN — CID 75485274

IUPAC5-(1-adamantyl)-2-methylaniline;hydrochloride
SMILESCc1ccc(C23CC4CC(CC(C4)C2)C3)cc1N.Cl
InChIInChI=1S/C17H23N.ClH/c1-11-2-3-15(7-16(11)18)17-8-12-4-13(9-17)6-14(5-12)10-17;/h2-3,7,12-14H,4-6,8-10,18H2,1H3;1H
InChIKeyJMXUVZSJTZXZSJ-UHFFFAOYSA-N
MW277.84 g/mol
LogP4.47
Rot. Bonds1

About 5-(1-adamantyl)-2-methylaniline;hydrochloride

5-(1-adamantyl)-2-methylaniline;hydrochloride (PubChem CID 75485274) has the molecular formula C17H24ClN and a molecular weight of 277.84 g/mol. Its IUPAC name is 5-(1-adamantyl)-2-methylaniline;hydrochloride.

Molecular Properties

Compound Name5-(1-adamantyl)-2-methylaniline;hydrochloride
PubChem CID75485274
Molecular FormulaC17H24ClN
Molecular Weight277.84 g/mol
Exact Mass277.16
IUPAC Name5-(1-adamantyl)-2-methylaniline;hydrochloride
SMILESCc1ccc(C23CC4CC(CC(C4)C2)C3)cc1N.Cl
InChIInChI=1S/C17H23N.ClH/c1-11-2-3-15(7-16(11)18)17-8-12-4-13(9-17)6-14(5-12)10-17;/h2-3,7,12-14H,4-6,8-10,18H2,1H3;1H
InChIKeyJMXUVZSJTZXZSJ-UHFFFAOYSA-N
XLogP4.47
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.84
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-adamantyl)-2-methylaniline;hydrochloride?
The IUPAC name of 5-(1-adamantyl)-2-methylaniline;hydrochloride (CID 75485274) is 5-(1-adamantyl)-2-methylaniline;hydrochloride.
What is the SMILES notation for 5-(1-adamantyl)-2-methylaniline;hydrochloride?
The canonical SMILES for 5-(1-adamantyl)-2-methylaniline;hydrochloride is Cc1ccc(C23CC4CC(CC(C4)C2)C3)cc1N.Cl.
What is the InChIKey of 5-(1-adamantyl)-2-methylaniline;hydrochloride?
The InChIKey is JMXUVZSJTZXZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N.ClH/c1-11-2-3-15(7-16(11)18)17-8-12-4-13(9-17)6-14(5-12)10-17;/h2-3,7,12-14H,4-6,8-10,18H2,1H3;1H.
What are the key properties of 5-(1-adamantyl)-2-methylaniline;hydrochloride?
5-(1-adamantyl)-2-methylaniline;hydrochloride has a molecular weight of 277.84 g/mol, XLogP of 4.47, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantyl)-2-methylaniline;hydrochloride is sourced from PubChem (CID 75485274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).