2-[[1-(1-adamantyl)ethylamino]methyl]aniline

C19H28N2 — CID 66387822

IUPAC2-[[1-(1-adamantyl)ethylamino]methyl]aniline
SMILESCC(NCc1ccccc1N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H28N2/c1-13(21-12-17-4-2-3-5-18(17)20)19-9-14-6-15(10-19)8-16(7-14)11-19/h2-5,13-16,21H,6-12,20H2,1H3
InChIKeyDJCVZYDYYDLEKN-UHFFFAOYSA-N
MW284.45 g/mol
LogP3.96
Rot. Bonds4

About 2-[[1-(1-adamantyl)ethylamino]methyl]aniline

2-[[1-(1-adamantyl)ethylamino]methyl]aniline (PubChem CID 66387822) has the molecular formula C19H28N2 and a molecular weight of 284.45 g/mol. Its IUPAC name is 2-[[1-(1-adamantyl)ethylamino]methyl]aniline.

Molecular Properties

Compound Name2-[[1-(1-adamantyl)ethylamino]methyl]aniline
PubChem CID66387822
Molecular FormulaC19H28N2
Molecular Weight284.45 g/mol
Exact Mass284.23
IUPAC Name2-[[1-(1-adamantyl)ethylamino]methyl]aniline
SMILESCC(NCc1ccccc1N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H28N2/c1-13(21-12-17-4-2-3-5-18(17)20)19-9-14-6-15(10-19)8-16(7-14)11-19/h2-5,13-16,21H,6-12,20H2,1H3
InChIKeyDJCVZYDYYDLEKN-UHFFFAOYSA-N
XLogP3.96
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.45
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1-adamantyl)ethylamino]methyl]aniline?
The IUPAC name of 2-[[1-(1-adamantyl)ethylamino]methyl]aniline (CID 66387822) is 2-[[1-(1-adamantyl)ethylamino]methyl]aniline.
What is the SMILES notation for 2-[[1-(1-adamantyl)ethylamino]methyl]aniline?
The canonical SMILES for 2-[[1-(1-adamantyl)ethylamino]methyl]aniline is CC(NCc1ccccc1N)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[[1-(1-adamantyl)ethylamino]methyl]aniline?
The InChIKey is DJCVZYDYYDLEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2/c1-13(21-12-17-4-2-3-5-18(17)20)19-9-14-6-15(10-19)8-16(7-14)11-19/h2-5,13-16,21H,6-12,20H2,1H3.
What are the key properties of 2-[[1-(1-adamantyl)ethylamino]methyl]aniline?
2-[[1-(1-adamantyl)ethylamino]methyl]aniline has a molecular weight of 284.45 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1-adamantyl)ethylamino]methyl]aniline is sourced from PubChem (CID 66387822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).