1-(4-aminophenyl)-2-(diethylamino)-2-hydroxypropan-1-one;iodomethane

C14H23IN2O2 — CID 70615089

IUPAC1-(4-aminophenyl)-2-(diethylamino)-2-hydroxypropan-1-one;iodomethane
SMILESCCN(CC)C(C)(O)C(=O)c1ccc(N)cc1.CI
InChIInChI=1S/C13H20N2O2.CH3I/c1-4-15(5-2)13(3,17)12(16)10-6-8-11(14)9-7-10;1-2/h6-9,17H,4-5,14H2,1-3H3;1H3
InChIKeySDNSFVRLWVVYHZ-UHFFFAOYSA-N
MW378.25 g/mol
LogP2.55
Rot. Bonds5

About 1-(4-aminophenyl)-2-(diethylamino)-2-hydroxypropan-1-one;iodomethane

1-(4-aminophenyl)-2-(diethylamino)-2-hydroxypropan-1-one;iodomethane (PubChem CID 70615089) has the molecular formula C14H23IN2O2 and a molecular weight of 378.25 g/mol. Its IUPAC name is 1-(4-aminophenyl)-2-(diethylamino)-2-hydroxypropan-1-one;iodomethane.

Molecular Properties

Compound Name1-(4-aminophenyl)-2-(diethylamino)-2-hydroxypropan-1-one;iodomethane
PubChem CID70615089
Molecular FormulaC14H23IN2O2
Molecular Weight378.25 g/mol
Exact Mass378.08
IUPAC Name1-(4-aminophenyl)-2-(diethylamino)-2-hydroxypropan-1-one;iodomethane
SMILESCCN(CC)C(C)(O)C(=O)c1ccc(N)cc1.CI
InChIInChI=1S/C13H20N2O2.CH3I/c1-4-15(5-2)13(3,17)12(16)10-6-8-11(14)9-7-10;1-2/h6-9,17H,4-5,14H2,1-3H3;1H3
InChIKeySDNSFVRLWVVYHZ-UHFFFAOYSA-N
XLogP2.55
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-2-(diethylamino)-2-hydroxypropan-1-one;iodomethane?
The IUPAC name of 1-(4-aminophenyl)-2-(diethylamino)-2-hydroxypropan-1-one;iodomethane (CID 70615089) is 1-(4-aminophenyl)-2-(diethylamino)-2-hydroxypropan-1-one;iodomethane.
What is the SMILES notation for 1-(4-aminophenyl)-2-(diethylamino)-2-hydroxypropan-1-one;iodomethane?
The canonical SMILES for 1-(4-aminophenyl)-2-(diethylamino)-2-hydroxypropan-1-one;iodomethane is CCN(CC)C(C)(O)C(=O)c1ccc(N)cc1.CI.
What is the InChIKey of 1-(4-aminophenyl)-2-(diethylamino)-2-hydroxypropan-1-one;iodomethane?
The InChIKey is SDNSFVRLWVVYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2.CH3I/c1-4-15(5-2)13(3,17)12(16)10-6-8-11(14)9-7-10;1-2/h6-9,17H,4-5,14H2,1-3H3;1H3.
What are the key properties of 1-(4-aminophenyl)-2-(diethylamino)-2-hydroxypropan-1-one;iodomethane?
1-(4-aminophenyl)-2-(diethylamino)-2-hydroxypropan-1-one;iodomethane has a molecular weight of 378.25 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-2-(diethylamino)-2-hydroxypropan-1-one;iodomethane is sourced from PubChem (CID 70615089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).