2-[1-[(2,2-diethyloxan-4-yl)amino]propyl]phenol

C18H29NO2 — CID 83035645

IUPAC2-[1-[(2,2-diethyloxan-4-yl)amino]propyl]phenol
SMILESCCC(NC1CCOC(CC)(CC)C1)c1ccccc1O
InChIInChI=1S/C18H29NO2/c1-4-16(15-9-7-8-10-17(15)20)19-14-11-12-21-18(5-2,6-3)13-14/h7-10,14,16,19-20H,4-6,11-13H2,1-3H3
InChIKeyGRFWQRQZXBDERB-UHFFFAOYSA-N
MW291.43 g/mol
LogP4.17
Rot. Bonds6

About 2-[1-[(2,2-diethyloxan-4-yl)amino]propyl]phenol

2-[1-[(2,2-diethyloxan-4-yl)amino]propyl]phenol (PubChem CID 83035645) has the molecular formula C18H29NO2 and a molecular weight of 291.43 g/mol. Its IUPAC name is 2-[1-[(2,2-diethyloxan-4-yl)amino]propyl]phenol.

Molecular Properties

Compound Name2-[1-[(2,2-diethyloxan-4-yl)amino]propyl]phenol
PubChem CID83035645
Molecular FormulaC18H29NO2
Molecular Weight291.43 g/mol
Exact Mass291.22
IUPAC Name2-[1-[(2,2-diethyloxan-4-yl)amino]propyl]phenol
SMILESCCC(NC1CCOC(CC)(CC)C1)c1ccccc1O
InChIInChI=1S/C18H29NO2/c1-4-16(15-9-7-8-10-17(15)20)19-14-11-12-21-18(5-2,6-3)13-14/h7-10,14,16,19-20H,4-6,11-13H2,1-3H3
InChIKeyGRFWQRQZXBDERB-UHFFFAOYSA-N
XLogP4.17
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.43
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,2-diethyloxan-4-yl)amino]propyl]phenol?
The IUPAC name of 2-[1-[(2,2-diethyloxan-4-yl)amino]propyl]phenol (CID 83035645) is 2-[1-[(2,2-diethyloxan-4-yl)amino]propyl]phenol.
What is the SMILES notation for 2-[1-[(2,2-diethyloxan-4-yl)amino]propyl]phenol?
The canonical SMILES for 2-[1-[(2,2-diethyloxan-4-yl)amino]propyl]phenol is CCC(NC1CCOC(CC)(CC)C1)c1ccccc1O.
What is the InChIKey of 2-[1-[(2,2-diethyloxan-4-yl)amino]propyl]phenol?
The InChIKey is GRFWQRQZXBDERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-4-16(15-9-7-8-10-17(15)20)19-14-11-12-21-18(5-2,6-3)13-14/h7-10,14,16,19-20H,4-6,11-13H2,1-3H3.
What are the key properties of 2-[1-[(2,2-diethyloxan-4-yl)amino]propyl]phenol?
2-[1-[(2,2-diethyloxan-4-yl)amino]propyl]phenol has a molecular weight of 291.43 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,2-diethyloxan-4-yl)amino]propyl]phenol is sourced from PubChem (CID 83035645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).