[3-(4-methylphenyl)-1-adamantyl]methanamine;hydrochloride

C18H26ClN — CID 2828193

IUPAC[3-(4-methylphenyl)-1-adamantyl]methanamine;hydrochloride
SMILESCc1ccc(C23CC4CC(CC(CN)(C4)C2)C3)cc1.Cl
InChIInChI=1S/C18H25N.ClH/c1-13-2-4-16(5-3-13)18-9-14-6-15(10-18)8-17(7-14,11-18)12-19;/h2-5,14-15H,6-12,19H2,1H3;1H
InChIKeyBMJMFSXBNXRZHW-UHFFFAOYSA-N
MW291.87 g/mol
LogP4.21
Rot. Bonds2

About [3-(4-methylphenyl)-1-adamantyl]methanamine;hydrochloride

[3-(4-methylphenyl)-1-adamantyl]methanamine;hydrochloride (PubChem CID 2828193) has the molecular formula C18H26ClN and a molecular weight of 291.87 g/mol. Its IUPAC name is [3-(4-methylphenyl)-1-adamantyl]methanamine;hydrochloride.

Molecular Properties

Compound Name[3-(4-methylphenyl)-1-adamantyl]methanamine;hydrochloride
PubChem CID2828193
Molecular FormulaC18H26ClN
Molecular Weight291.87 g/mol
Exact Mass291.18
IUPAC Name[3-(4-methylphenyl)-1-adamantyl]methanamine;hydrochloride
SMILESCc1ccc(C23CC4CC(CC(CN)(C4)C2)C3)cc1.Cl
InChIInChI=1S/C18H25N.ClH/c1-13-2-4-16(5-3-13)18-9-14-6-15(10-18)8-17(7-14,11-18)12-19;/h2-5,14-15H,6-12,19H2,1H3;1H
InChIKeyBMJMFSXBNXRZHW-UHFFFAOYSA-N
XLogP4.21
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.87
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-1-adamantyl]methanamine;hydrochloride?
The IUPAC name of [3-(4-methylphenyl)-1-adamantyl]methanamine;hydrochloride (CID 2828193) is [3-(4-methylphenyl)-1-adamantyl]methanamine;hydrochloride.
What is the SMILES notation for [3-(4-methylphenyl)-1-adamantyl]methanamine;hydrochloride?
The canonical SMILES for [3-(4-methylphenyl)-1-adamantyl]methanamine;hydrochloride is Cc1ccc(C23CC4CC(CC(CN)(C4)C2)C3)cc1.Cl.
What is the InChIKey of [3-(4-methylphenyl)-1-adamantyl]methanamine;hydrochloride?
The InChIKey is BMJMFSXBNXRZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N.ClH/c1-13-2-4-16(5-3-13)18-9-14-6-15(10-18)8-17(7-14,11-18)12-19;/h2-5,14-15H,6-12,19H2,1H3;1H.
What are the key properties of [3-(4-methylphenyl)-1-adamantyl]methanamine;hydrochloride?
[3-(4-methylphenyl)-1-adamantyl]methanamine;hydrochloride has a molecular weight of 291.87 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-1-adamantyl]methanamine;hydrochloride is sourced from PubChem (CID 2828193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).