2-[(diheptylamino)methyl]phenol

C21H37NO — CID 3042759

IUPAC2-[(diheptylamino)methyl]phenol
SMILESCCCCCCCN(CCCCCCC)Cc1ccccc1O
InChIInChI=1S/C21H37NO/c1-3-5-7-9-13-17-22(18-14-10-8-6-4-2)19-20-15-11-12-16-21(20)23/h11-12,15-16,23H,3-10,13-14,17-19H2,1-2H3
InChIKeyIEZLTGGXJTXMEN-UHFFFAOYSA-N
MW319.53 g/mol
LogP6.14
Rot. Bonds14

About 2-[(diheptylamino)methyl]phenol

2-[(diheptylamino)methyl]phenol (PubChem CID 3042759) has the molecular formula C21H37NO and a molecular weight of 319.53 g/mol. Its IUPAC name is 2-[(diheptylamino)methyl]phenol.

Molecular Properties

Compound Name2-[(diheptylamino)methyl]phenol
PubChem CID3042759
Molecular FormulaC21H37NO
Molecular Weight319.53 g/mol
Exact Mass319.29
IUPAC Name2-[(diheptylamino)methyl]phenol
SMILESCCCCCCCN(CCCCCCC)Cc1ccccc1O
InChIInChI=1S/C21H37NO/c1-3-5-7-9-13-17-22(18-14-10-8-6-4-2)19-20-15-11-12-16-21(20)23/h11-12,15-16,23H,3-10,13-14,17-19H2,1-2H3
InChIKeyIEZLTGGXJTXMEN-UHFFFAOYSA-N
XLogP6.14
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.53
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(diheptylamino)methyl]phenol?
The IUPAC name of 2-[(diheptylamino)methyl]phenol (CID 3042759) is 2-[(diheptylamino)methyl]phenol.
What is the SMILES notation for 2-[(diheptylamino)methyl]phenol?
The canonical SMILES for 2-[(diheptylamino)methyl]phenol is CCCCCCCN(CCCCCCC)Cc1ccccc1O.
What is the InChIKey of 2-[(diheptylamino)methyl]phenol?
The InChIKey is IEZLTGGXJTXMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO/c1-3-5-7-9-13-17-22(18-14-10-8-6-4-2)19-20-15-11-12-16-21(20)23/h11-12,15-16,23H,3-10,13-14,17-19H2,1-2H3.
What are the key properties of 2-[(diheptylamino)methyl]phenol?
2-[(diheptylamino)methyl]phenol has a molecular weight of 319.53 g/mol, XLogP of 6.14, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(diheptylamino)methyl]phenol is sourced from PubChem (CID 3042759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).