[3-(3,4-dimethylphenyl)-1-adamantyl]methanamine

C19H27N — CID 2828186

IUPAC[3-(3,4-dimethylphenyl)-1-adamantyl]methanamine
SMILESCc1ccc(C23CC4CC(CC(CN)(C4)C2)C3)cc1C
InChIInChI=1S/C19H27N/c1-13-3-4-17(5-14(13)2)19-9-15-6-16(10-19)8-18(7-15,11-19)12-20/h3-5,15-16H,6-12,20H2,1-2H3
InChIKeyHDLFKUFFYZVAIX-UHFFFAOYSA-N
MW269.43 g/mol
LogP4.10
Rot. Bonds2

About [3-(3,4-dimethylphenyl)-1-adamantyl]methanamine

[3-(3,4-dimethylphenyl)-1-adamantyl]methanamine (PubChem CID 2828186) has the molecular formula C19H27N and a molecular weight of 269.43 g/mol. Its IUPAC name is [3-(3,4-dimethylphenyl)-1-adamantyl]methanamine.

Molecular Properties

Compound Name[3-(3,4-dimethylphenyl)-1-adamantyl]methanamine
PubChem CID2828186
Molecular FormulaC19H27N
Molecular Weight269.43 g/mol
Exact Mass269.21
IUPAC Name[3-(3,4-dimethylphenyl)-1-adamantyl]methanamine
SMILESCc1ccc(C23CC4CC(CC(CN)(C4)C2)C3)cc1C
InChIInChI=1S/C19H27N/c1-13-3-4-17(5-14(13)2)19-9-15-6-16(10-19)8-18(7-15,11-19)12-20/h3-5,15-16H,6-12,20H2,1-2H3
InChIKeyHDLFKUFFYZVAIX-UHFFFAOYSA-N
XLogP4.10
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethylphenyl)-1-adamantyl]methanamine?
The IUPAC name of [3-(3,4-dimethylphenyl)-1-adamantyl]methanamine (CID 2828186) is [3-(3,4-dimethylphenyl)-1-adamantyl]methanamine.
What is the SMILES notation for [3-(3,4-dimethylphenyl)-1-adamantyl]methanamine?
The canonical SMILES for [3-(3,4-dimethylphenyl)-1-adamantyl]methanamine is Cc1ccc(C23CC4CC(CC(CN)(C4)C2)C3)cc1C.
What is the InChIKey of [3-(3,4-dimethylphenyl)-1-adamantyl]methanamine?
The InChIKey is HDLFKUFFYZVAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N/c1-13-3-4-17(5-14(13)2)19-9-15-6-16(10-19)8-18(7-15,11-19)12-20/h3-5,15-16H,6-12,20H2,1-2H3.
What are the key properties of [3-(3,4-dimethylphenyl)-1-adamantyl]methanamine?
[3-(3,4-dimethylphenyl)-1-adamantyl]methanamine has a molecular weight of 269.43 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethylphenyl)-1-adamantyl]methanamine is sourced from PubChem (CID 2828186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).