N'-[1-(2-chloro-4-fluorophenyl)ethyl]-2,2-dimethyl-N'-propylpropane-1,3-diamine

C16H26ClFN2 — CID 79668052

IUPACN'-[1-(2-chloro-4-fluorophenyl)ethyl]-2,2-dimethyl-N'-propylpropane-1,3-diamine
SMILESCCCN(CC(C)(C)CN)C(C)c1ccc(F)cc1Cl
InChIInChI=1S/C16H26ClFN2/c1-5-8-20(11-16(3,4)10-19)12(2)14-7-6-13(18)9-15(14)17/h6-7,9,12H,5,8,10-11,19H2,1-4H3
InChIKeyFMDXSRLYDRSLBE-UHFFFAOYSA-N
MW300.85 g/mol
LogP4.24
Rot. Bonds7

About N'-[1-(2-chloro-4-fluorophenyl)ethyl]-2,2-dimethyl-N'-propylpropane-1,3-diamine

N'-[1-(2-chloro-4-fluorophenyl)ethyl]-2,2-dimethyl-N'-propylpropane-1,3-diamine (PubChem CID 79668052) has the molecular formula C16H26ClFN2 and a molecular weight of 300.85 g/mol. Its IUPAC name is N'-[1-(2-chloro-4-fluorophenyl)ethyl]-2,2-dimethyl-N'-propylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[1-(2-chloro-4-fluorophenyl)ethyl]-2,2-dimethyl-N'-propylpropane-1,3-diamine
PubChem CID79668052
Molecular FormulaC16H26ClFN2
Molecular Weight300.85 g/mol
Exact Mass300.18
IUPAC NameN'-[1-(2-chloro-4-fluorophenyl)ethyl]-2,2-dimethyl-N'-propylpropane-1,3-diamine
SMILESCCCN(CC(C)(C)CN)C(C)c1ccc(F)cc1Cl
InChIInChI=1S/C16H26ClFN2/c1-5-8-20(11-16(3,4)10-19)12(2)14-7-6-13(18)9-15(14)17/h6-7,9,12H,5,8,10-11,19H2,1-4H3
InChIKeyFMDXSRLYDRSLBE-UHFFFAOYSA-N
XLogP4.24
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.85
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N'-[1-(2,5-difluorophenyl)ethyl]-N'-ethyl-2,2-dimethylpropane-1,3-diamine
CID 79659867
N'-[1-(2,5-dimethylphenyl)ethyl]-2,2-dimethyl-N'-propylpropane-1,3-diamine
CID 79668132
2,2-dimethyl-N'-[1-(2-methylphenyl)ethyl]-N'-propylpropane-1,3-diamine
CID 79668294
2-[1-[(3-amino-2,2-dimethylpropyl)-propylamino]ethyl]-4-methylphenol
CID 79660774
N'-[1-(5-chlorothiophen-2-yl)ethyl]-2,2-dimethyl-N'-propylpropane-1,3-diamine
CID 79667729
N'-[1-[4-(dimethylamino)phenyl]ethyl]-2,2-dimethyl-N'-propylpropane-1,3-diamine
CID 79662952
2,2-dimethyl-N'-[1-(5-methylfuran-2-yl)ethyl]-N'-propylpropane-1,3-diamine
CID 79668547
2-[1-[(3-amino-2,2-dimethylpropyl)-propylamino]ethyl]benzene-1,3-diol
CID 107711458
N'-[1-(5-bromofuran-2-yl)ethyl]-2,2-dimethyl-N'-propylpropane-1,3-diamine
CID 104653819
2,2-dimethyl-N'-propan-2-yl-N'-propylpropane-1,3-diamine
CID 62263476
2-(2-chloro-4-fluorophenyl)propan-1-amine
CID 66438470
N-[1-(2-chloro-4-fluorophenyl)ethyl]-N-(piperidin-3-ylmethyl)propan-1-amine
CID 106625264

Frequently Asked Questions

What is the IUPAC name of N'-[1-(2-chloro-4-fluorophenyl)ethyl]-2,2-dimethyl-N'-propylpropane-1,3-diamine?
The IUPAC name of N'-[1-(2-chloro-4-fluorophenyl)ethyl]-2,2-dimethyl-N'-propylpropane-1,3-diamine (CID 79668052) is N'-[1-(2-chloro-4-fluorophenyl)ethyl]-2,2-dimethyl-N'-propylpropane-1,3-diamine.
What is the SMILES notation for N'-[1-(2-chloro-4-fluorophenyl)ethyl]-2,2-dimethyl-N'-propylpropane-1,3-diamine?
The canonical SMILES for N'-[1-(2-chloro-4-fluorophenyl)ethyl]-2,2-dimethyl-N'-propylpropane-1,3-diamine is CCCN(CC(C)(C)CN)C(C)c1ccc(F)cc1Cl.
What is the InChIKey of N'-[1-(2-chloro-4-fluorophenyl)ethyl]-2,2-dimethyl-N'-propylpropane-1,3-diamine?
The InChIKey is FMDXSRLYDRSLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClFN2/c1-5-8-20(11-16(3,4)10-19)12(2)14-7-6-13(18)9-15(14)17/h6-7,9,12H,5,8,10-11,19H2,1-4H3.
What are the key properties of N'-[1-(2-chloro-4-fluorophenyl)ethyl]-2,2-dimethyl-N'-propylpropane-1,3-diamine?
N'-[1-(2-chloro-4-fluorophenyl)ethyl]-2,2-dimethyl-N'-propylpropane-1,3-diamine has a molecular weight of 300.85 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(2-chloro-4-fluorophenyl)ethyl]-2,2-dimethyl-N'-propylpropane-1,3-diamine is sourced from PubChem (CID 79668052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).