N'-[4-[(tert-butylamino)methyl]-2-fluorophenyl]-N,N,N'-trimethylethane-1,2-diamine

C16H28FN3 — CID 63700770

IUPACN'-[4-[(tert-butylamino)methyl]-2-fluorophenyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCN(C)CCN(C)c1ccc(CNC(C)(C)C)cc1F
InChIInChI=1S/C16H28FN3/c1-16(2,3)18-12-13-7-8-15(14(17)11-13)20(6)10-9-19(4)5/h7-8,11,18H,9-10,12H2,1-6H3
InChIKeyDGGYNIQITPKECV-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.71
Rot. Bonds6

About N'-[4-[(tert-butylamino)methyl]-2-fluorophenyl]-N,N,N'-trimethylethane-1,2-diamine

N'-[4-[(tert-butylamino)methyl]-2-fluorophenyl]-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 63700770) has the molecular formula C16H28FN3 and a molecular weight of 281.42 g/mol. Its IUPAC name is N'-[4-[(tert-butylamino)methyl]-2-fluorophenyl]-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-[(tert-butylamino)methyl]-2-fluorophenyl]-N,N,N'-trimethylethane-1,2-diamine
PubChem CID63700770
Molecular FormulaC16H28FN3
Molecular Weight281.42 g/mol
Exact Mass281.23
IUPAC NameN'-[4-[(tert-butylamino)methyl]-2-fluorophenyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCN(C)CCN(C)c1ccc(CNC(C)(C)C)cc1F
InChIInChI=1S/C16H28FN3/c1-16(2,3)18-12-13-7-8-15(14(17)11-13)20(6)10-9-19(4)5/h7-8,11,18H,9-10,12H2,1-6H3
InChIKeyDGGYNIQITPKECV-UHFFFAOYSA-N
XLogP2.71
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[(tert-butylamino)methyl]-2-fluorophenyl]-N,N,N'-trimethylethane-1,2-diamine?
The IUPAC name of N'-[4-[(tert-butylamino)methyl]-2-fluorophenyl]-N,N,N'-trimethylethane-1,2-diamine (CID 63700770) is N'-[4-[(tert-butylamino)methyl]-2-fluorophenyl]-N,N,N'-trimethylethane-1,2-diamine.
What is the SMILES notation for N'-[4-[(tert-butylamino)methyl]-2-fluorophenyl]-N,N,N'-trimethylethane-1,2-diamine?
The canonical SMILES for N'-[4-[(tert-butylamino)methyl]-2-fluorophenyl]-N,N,N'-trimethylethane-1,2-diamine is CN(C)CCN(C)c1ccc(CNC(C)(C)C)cc1F.
What is the InChIKey of N'-[4-[(tert-butylamino)methyl]-2-fluorophenyl]-N,N,N'-trimethylethane-1,2-diamine?
The InChIKey is DGGYNIQITPKECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28FN3/c1-16(2,3)18-12-13-7-8-15(14(17)11-13)20(6)10-9-19(4)5/h7-8,11,18H,9-10,12H2,1-6H3.
What are the key properties of N'-[4-[(tert-butylamino)methyl]-2-fluorophenyl]-N,N,N'-trimethylethane-1,2-diamine?
N'-[4-[(tert-butylamino)methyl]-2-fluorophenyl]-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 281.42 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(tert-butylamino)methyl]-2-fluorophenyl]-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 63700770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).