N'-[4-[(tert-butylamino)methyl]-2-fluorophenyl]-N,N,N'-trimethylpropane-1,3-diamine

C17H30FN3 — CID 63699739

IUPACN'-[4-[(tert-butylamino)methyl]-2-fluorophenyl]-N,N,N'-trimethylpropane-1,3-diamine
SMILESCN(C)CCCN(C)c1ccc(CNC(C)(C)C)cc1F
InChIInChI=1S/C17H30FN3/c1-17(2,3)19-13-14-8-9-16(15(18)12-14)21(6)11-7-10-20(4)5/h8-9,12,19H,7,10-11,13H2,1-6H3
InChIKeyURYZTVMELRRKNW-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.10
Rot. Bonds7

About N'-[4-[(tert-butylamino)methyl]-2-fluorophenyl]-N,N,N'-trimethylpropane-1,3-diamine

N'-[4-[(tert-butylamino)methyl]-2-fluorophenyl]-N,N,N'-trimethylpropane-1,3-diamine (PubChem CID 63699739) has the molecular formula C17H30FN3 and a molecular weight of 295.45 g/mol. Its IUPAC name is N'-[4-[(tert-butylamino)methyl]-2-fluorophenyl]-N,N,N'-trimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[4-[(tert-butylamino)methyl]-2-fluorophenyl]-N,N,N'-trimethylpropane-1,3-diamine
PubChem CID63699739
Molecular FormulaC17H30FN3
Molecular Weight295.45 g/mol
Exact Mass295.24
IUPAC NameN'-[4-[(tert-butylamino)methyl]-2-fluorophenyl]-N,N,N'-trimethylpropane-1,3-diamine
SMILESCN(C)CCCN(C)c1ccc(CNC(C)(C)C)cc1F
InChIInChI=1S/C17H30FN3/c1-17(2,3)19-13-14-8-9-16(15(18)12-14)21(6)11-7-10-20(4)5/h8-9,12,19H,7,10-11,13H2,1-6H3
InChIKeyURYZTVMELRRKNW-UHFFFAOYSA-N
XLogP3.10
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.10
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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Related Compounds

N'-[4-[(tert-butylamino)methyl]-2-fluorophenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 63700770
N-butyl-4-[(tert-butylamino)methyl]-2-fluoro-N-methylaniline
CID 63061057
4-[(tert-butylamino)methyl]-2-fluoro-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 63058994
4-[(tert-butylamino)methyl]-2-fluoro-N,N-dipropylaniline
CID 63551322
4-[(tert-butylamino)methyl]-N-(cyclopentylmethyl)-2-fluoro-N-methylaniline
CID 63631090
2-[4-[(tert-butylamino)methyl]-2-fluoro-N-methylanilino]-N-methylacetamide
CID 63059492
N-butyl-4-[(tert-butylamino)methyl]-N-ethyl-2-fluoroaniline
CID 63550946
N-butyl-4-[(tert-butylamino)methyl]-2-chloro-N-methylaniline
CID 81149131
4-[(tert-butylamino)methyl]-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 63059542
4-[(tert-butylamino)methyl]-N,2-dimethyl-N-propylaniline
CID 62120667
N'-[[3-[(tert-butylamino)methyl]phenyl]methyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63725996
N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-2-methylpropan-2-amine
CID 103848215

Frequently Asked Questions

What is the IUPAC name of N'-[4-[(tert-butylamino)methyl]-2-fluorophenyl]-N,N,N'-trimethylpropane-1,3-diamine?
The IUPAC name of N'-[4-[(tert-butylamino)methyl]-2-fluorophenyl]-N,N,N'-trimethylpropane-1,3-diamine (CID 63699739) is N'-[4-[(tert-butylamino)methyl]-2-fluorophenyl]-N,N,N'-trimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[4-[(tert-butylamino)methyl]-2-fluorophenyl]-N,N,N'-trimethylpropane-1,3-diamine?
The canonical SMILES for N'-[4-[(tert-butylamino)methyl]-2-fluorophenyl]-N,N,N'-trimethylpropane-1,3-diamine is CN(C)CCCN(C)c1ccc(CNC(C)(C)C)cc1F.
What is the InChIKey of N'-[4-[(tert-butylamino)methyl]-2-fluorophenyl]-N,N,N'-trimethylpropane-1,3-diamine?
The InChIKey is URYZTVMELRRKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30FN3/c1-17(2,3)19-13-14-8-9-16(15(18)12-14)21(6)11-7-10-20(4)5/h8-9,12,19H,7,10-11,13H2,1-6H3.
What are the key properties of N'-[4-[(tert-butylamino)methyl]-2-fluorophenyl]-N,N,N'-trimethylpropane-1,3-diamine?
N'-[4-[(tert-butylamino)methyl]-2-fluorophenyl]-N,N,N'-trimethylpropane-1,3-diamine has a molecular weight of 295.45 g/mol, XLogP of 3.10, 7 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'-trimethylpropane-1,3-diamine is sourced from PubChem (CID 63699739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).