N-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine

C21H25ClFN3 — CID 124805104

IUPACN-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNCc1cn(Cc2c(F)cccc2Cl)c2ccccc12
InChIInChI=1S/C21H25ClFN3/c1-25(2)12-6-11-24-13-16-14-26(21-10-4-3-7-17(16)21)15-18-19(22)8-5-9-20(18)23/h3-5,7-10,14,24H,6,11-13,15H2,1-2H3
InChIKeyJZLLIRQSFMYDBT-UHFFFAOYSA-N
MW373.90 g/mol
LogP4.52
Rot. Bonds8

About N-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine

N-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 124805104) has the molecular formula C21H25ClFN3 and a molecular weight of 373.90 g/mol. Its IUPAC name is N-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID124805104
Molecular FormulaC21H25ClFN3
Molecular Weight373.90 g/mol
Exact Mass373.17
IUPAC NameN-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNCc1cn(Cc2c(F)cccc2Cl)c2ccccc12
InChIInChI=1S/C21H25ClFN3/c1-25(2)12-6-11-24-13-16-14-26(21-10-4-3-7-17(16)21)15-18-19(22)8-5-9-20(18)23/h3-5,7-10,14,24H,6,11-13,15H2,1-2H3
InChIKeyJZLLIRQSFMYDBT-UHFFFAOYSA-N
XLogP4.52
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.90
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 124801601
(2R)-1-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylamino]propan-2-ol
CID 124826510
N-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methyl]-2-(2-fluorophenyl)ethanamine
CID 124783457
N-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 124805206
3-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]propan-1-amine
CID 170868083
N-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215302
N-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 124825576
N'-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methyl]-N-ethylpropane-1,3-diamine
CID 17215780
N-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methyl]-1-(2-methoxyphenyl)methanamine
CID 124820056
(2S)-1-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylamino]propan-2-ol
CID 124826737
N-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methyl]-2-morpholin-4-ylethanamine
CID 124895932
N-[[1-[3-(dimethylamino)propyl]indol-3-yl]methyl]dodecan-1-amine
CID 71546960

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine (CID 124805104) is N-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNCc1cn(Cc2c(F)cccc2Cl)c2ccccc12.
What is the InChIKey of N-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is JZLLIRQSFMYDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN3/c1-25(2)12-6-11-24-13-16-14-26(21-10-4-3-7-17(16)21)15-18-19(22)8-5-9-20(18)23/h3-5,7-10,14,24H,6,11-13,15H2,1-2H3.
What are the key properties of N-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine?
N-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 373.90 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 124805104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).