2-(2-chloro-3-fluorophenyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)-N-methylethanamine

C16H25ClFN3 — CID 115983959

IUPAC2-(2-chloro-3-fluorophenyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)-N-methylethanamine
SMILESCNC(Cc1cccc(F)c1Cl)C1CN(C)CCCN1C
InChIInChI=1S/C16H25ClFN3/c1-19-14(10-12-6-4-7-13(18)16(12)17)15-11-20(2)8-5-9-21(15)3/h4,6-7,14-15,19H,5,8-11H2,1-3H3
InChIKeyMHHJUXNLLFDZAN-UHFFFAOYSA-N
MW313.85 g/mol
LogP2.25
Rot. Bonds4

About 2-(2-chloro-3-fluorophenyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)-N-methylethanamine

2-(2-chloro-3-fluorophenyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)-N-methylethanamine (PubChem CID 115983959) has the molecular formula C16H25ClFN3 and a molecular weight of 313.85 g/mol. Its IUPAC name is 2-(2-chloro-3-fluorophenyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(2-chloro-3-fluorophenyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)-N-methylethanamine
PubChem CID115983959
Molecular FormulaC16H25ClFN3
Molecular Weight313.85 g/mol
Exact Mass313.17
IUPAC Name2-(2-chloro-3-fluorophenyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)-N-methylethanamine
SMILESCNC(Cc1cccc(F)c1Cl)C1CN(C)CCCN1C
InChIInChI=1S/C16H25ClFN3/c1-19-14(10-12-6-4-7-13(18)16(12)17)15-11-20(2)8-5-9-21(15)3/h4,6-7,14-15,19H,5,8-11H2,1-3H3
InChIKeyMHHJUXNLLFDZAN-UHFFFAOYSA-N
XLogP2.25
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-chloro-2-fluorophenyl)-1-(1,4-dimethylpiperazin-2-yl)-N-methylethanamine
CID 103048909
[2-(2,6-difluorophenyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)ethyl]hydrazine
CID 105261363
2-(3,5-difluorophenyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)-N-methylethanamine
CID 105406851
2-(2-chloro-3-fluorophenyl)-1-cyclobutyl-N-methylethanamine
CID 112653742
2-(3-chloro-4-pyridinyl)-1-(1,4-dimethylpiperazin-2-yl)-N-methylethanamine
CID 79658432
[2-(3-chloro-4-fluorophenyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)ethyl]hydrazine
CID 103044060
[2-(4-chloro-3-fluorophenyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)ethyl]hydrazine
CID 107895279
2-(2-chloro-3-fluorophenyl)-N-methyl-1-(oxan-4-yl)ethanamine
CID 112653790
2-(2-chloro-3-fluorophenyl)-1-(4,4-dimethylcyclohexyl)-N-methylethanamine
CID 115983806
2-(2-chloro-6-fluorophenyl)-1-(1,4-dimethylpiperazin-2-yl)-N-ethylethanamine
CID 79664378
2-(2,5-dimethylphenyl)-1-(1,4-dimethylpiperazin-2-yl)-N-methylethanamine
CID 79658770
2-(2-chloro-3-fluorophenyl)-N-methyl-1-(oxan-3-yl)ethanamine
CID 112653793

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3-fluorophenyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)-N-methylethanamine?
The IUPAC name of 2-(2-chloro-3-fluorophenyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)-N-methylethanamine (CID 115983959) is 2-(2-chloro-3-fluorophenyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)-N-methylethanamine.
What is the SMILES notation for 2-(2-chloro-3-fluorophenyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)-N-methylethanamine?
The canonical SMILES for 2-(2-chloro-3-fluorophenyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)-N-methylethanamine is CNC(Cc1cccc(F)c1Cl)C1CN(C)CCCN1C.
What is the InChIKey of 2-(2-chloro-3-fluorophenyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)-N-methylethanamine?
The InChIKey is MHHJUXNLLFDZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClFN3/c1-19-14(10-12-6-4-7-13(18)16(12)17)15-11-20(2)8-5-9-21(15)3/h4,6-7,14-15,19H,5,8-11H2,1-3H3.
What are the key properties of 2-(2-chloro-3-fluorophenyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)-N-methylethanamine?
2-(2-chloro-3-fluorophenyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)-N-methylethanamine has a molecular weight of 313.85 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3-fluorophenyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)-N-methylethanamine is sourced from PubChem (CID 115983959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).