N-[(4-chloro-2-fluorophenyl)methyl]-N'-methyl-N'-phenylpropane-1,3-diamine

C17H20ClFN2 — CID 114841319

IUPACN-[(4-chloro-2-fluorophenyl)methyl]-N'-methyl-N'-phenylpropane-1,3-diamine
SMILESCN(CCCNCc1ccc(Cl)cc1F)c1ccccc1
InChIInChI=1S/C17H20ClFN2/c1-21(16-6-3-2-4-7-16)11-5-10-20-13-14-8-9-15(18)12-17(14)19/h2-4,6-9,12,20H,5,10-11,13H2,1H3
InChIKeyFYOZTZCJKJKXPO-UHFFFAOYSA-N
MW306.81 g/mol
LogP4.10
Rot. Bonds7

About N-[(4-chloro-2-fluorophenyl)methyl]-N'-methyl-N'-phenylpropane-1,3-diamine

N-[(4-chloro-2-fluorophenyl)methyl]-N'-methyl-N'-phenylpropane-1,3-diamine (PubChem CID 114841319) has the molecular formula C17H20ClFN2 and a molecular weight of 306.81 g/mol. Its IUPAC name is N-[(4-chloro-2-fluorophenyl)methyl]-N'-methyl-N'-phenylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(4-chloro-2-fluorophenyl)methyl]-N'-methyl-N'-phenylpropane-1,3-diamine
PubChem CID114841319
Molecular FormulaC17H20ClFN2
Molecular Weight306.81 g/mol
Exact Mass306.13
IUPAC NameN-[(4-chloro-2-fluorophenyl)methyl]-N'-methyl-N'-phenylpropane-1,3-diamine
SMILESCN(CCCNCc1ccc(Cl)cc1F)c1ccccc1
InChIInChI=1S/C17H20ClFN2/c1-21(16-6-3-2-4-7-16)11-5-10-20-13-14-8-9-15(18)12-17(14)19/h2-4,6-9,12,20H,5,10-11,13H2,1H3
InChIKeyFYOZTZCJKJKXPO-UHFFFAOYSA-N
XLogP4.10
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.81
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chloro-4-fluorophenyl)methyl]-N'-methyl-N'-phenylpropane-1,3-diamine
CID 81146990
3-bromo-N-[(4-chloro-2-fluorophenyl)methyl]propan-1-amine
CID 114859372
N',N'-dimethyl-N-[3-(N-methylanilino)propyl]propane-1,3-diamine
CID 114525044
N-[(4-chloro-2-fluorophenyl)methyl]-2-iodoethanamine
CID 114859443
1-(4-chloro-2-fluorophenyl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine
CID 114841440
N-[(4-chloro-2-fluorophenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 114841353
N'-methyl-N'-phenyl-N-(pyrimidin-5-ylmethyl)propane-1,3-diamine
CID 62758385
2,4-dichloro-N-[3-(N-methylanilino)propyl]benzamide
CID 27746785
5-chloro-2-[3-(N-methylanilino)propylamino]benzonitrile
CID 63510883
N-[(2,4-dichlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 4720305
2-[6-(N-methylanilino)hexylamino]ethanol
CID 70247662
4-chloro-2-iodo-N-[3-(N-methylanilino)propyl]benzamide
CID 39704149

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-N'-methyl-N'-phenylpropane-1,3-diamine?
The IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-N'-methyl-N'-phenylpropane-1,3-diamine (CID 114841319) is N-[(4-chloro-2-fluorophenyl)methyl]-N'-methyl-N'-phenylpropane-1,3-diamine.
What is the SMILES notation for N-[(4-chloro-2-fluorophenyl)methyl]-N'-methyl-N'-phenylpropane-1,3-diamine?
The canonical SMILES for N-[(4-chloro-2-fluorophenyl)methyl]-N'-methyl-N'-phenylpropane-1,3-diamine is CN(CCCNCc1ccc(Cl)cc1F)c1ccccc1.
What is the InChIKey of N-[(4-chloro-2-fluorophenyl)methyl]-N'-methyl-N'-phenylpropane-1,3-diamine?
The InChIKey is FYOZTZCJKJKXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2/c1-21(16-6-3-2-4-7-16)11-5-10-20-13-14-8-9-15(18)12-17(14)19/h2-4,6-9,12,20H,5,10-11,13H2,1H3.
What are the key properties of N-[(4-chloro-2-fluorophenyl)methyl]-N'-methyl-N'-phenylpropane-1,3-diamine?
N-[(4-chloro-2-fluorophenyl)methyl]-N'-methyl-N'-phenylpropane-1,3-diamine has a molecular weight of 306.81 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-fluorophenyl)methyl]-N'-methyl-N'-phenylpropane-1,3-diamine is sourced from PubChem (CID 114841319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).