1-(3-chloro-5-fluorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine

C15H23ClFN3 — CID 114453406

IUPAC1-(3-chloro-5-fluorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
SMILESCN(CCN1CCCC1)C(CN)c1cc(F)cc(Cl)c1
InChIInChI=1S/C15H23ClFN3/c1-19(6-7-20-4-2-3-5-20)15(11-18)12-8-13(16)10-14(17)9-12/h8-10,15H,2-7,11,18H2,1H3
InChIKeyBJDDSSGEDIQKGG-UHFFFAOYSA-N
MW299.82 g/mol
LogP2.51
Rot. Bonds6

About 1-(3-chloro-5-fluorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine

1-(3-chloro-5-fluorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine (PubChem CID 114453406) has the molecular formula C15H23ClFN3 and a molecular weight of 299.82 g/mol. Its IUPAC name is 1-(3-chloro-5-fluorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-chloro-5-fluorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
PubChem CID114453406
Molecular FormulaC15H23ClFN3
Molecular Weight299.82 g/mol
Exact Mass299.16
IUPAC Name1-(3-chloro-5-fluorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
SMILESCN(CCN1CCCC1)C(CN)c1cc(F)cc(Cl)c1
InChIInChI=1S/C15H23ClFN3/c1-19(6-7-20-4-2-3-5-20)15(11-18)12-8-13(16)10-14(17)9-12/h8-10,15H,2-7,11,18H2,1H3
InChIKeyBJDDSSGEDIQKGG-UHFFFAOYSA-N
XLogP2.51
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-difluorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
CID 106528656
1-(4-chlorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
CID 63206890
1-(2,5-difluorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
CID 63206811
1-(3,5-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-methylethane-1,2-diamine
CID 55227719
1-(3-chloro-5-fluorophenyl)-N-(4-fluorophenyl)-N-methylethane-1,2-diamine
CID 114453362
1-(5-chlorothiophen-2-yl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
CID 63206934
1-(3-chloro-5-fluorophenyl)-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine
CID 114453496
1-(3-chloro-5-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine
CID 114453248
N-methyl-1-pyridin-3-yl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
CID 63207068
1-(3-chloro-5-fluorophenyl)-N-cyclohexyl-N-ethylethane-1,2-diamine
CID 114453222
1-(3-chloro-5-fluorophenyl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine
CID 114453344
N-butyl-1-(3-chloro-5-fluorophenyl)-N-cyclopropylethane-1,2-diamine
CID 114453317

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-fluorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine?
The IUPAC name of 1-(3-chloro-5-fluorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine (CID 114453406) is 1-(3-chloro-5-fluorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(3-chloro-5-fluorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine?
The canonical SMILES for 1-(3-chloro-5-fluorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine is CN(CCN1CCCC1)C(CN)c1cc(F)cc(Cl)c1.
What is the InChIKey of 1-(3-chloro-5-fluorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine?
The InChIKey is BJDDSSGEDIQKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClFN3/c1-19(6-7-20-4-2-3-5-20)15(11-18)12-8-13(16)10-14(17)9-12/h8-10,15H,2-7,11,18H2,1H3.
What are the key properties of 1-(3-chloro-5-fluorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine?
1-(3-chloro-5-fluorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine has a molecular weight of 299.82 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-fluorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine is sourced from PubChem (CID 114453406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).