N-[(5-chloro-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine

C14H20ClFN2 — CID 115761800

IUPACN-[(5-chloro-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine
SMILESCCN1CCC(CNCc2cc(Cl)ccc2F)C1
InChIInChI=1S/C14H20ClFN2/c1-2-18-6-5-11(10-18)8-17-9-12-7-13(15)3-4-14(12)16/h3-4,7,11,17H,2,5-6,8-10H2,1H3
InChIKeyLJIBORXEEYJULH-UHFFFAOYSA-N
MW270.78 g/mol
LogP2.91
Rot. Bonds5

About N-[(5-chloro-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine

N-[(5-chloro-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine (PubChem CID 115761800) has the molecular formula C14H20ClFN2 and a molecular weight of 270.78 g/mol. Its IUPAC name is N-[(5-chloro-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine.

Molecular Properties

Compound NameN-[(5-chloro-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine
PubChem CID115761800
Molecular FormulaC14H20ClFN2
Molecular Weight270.78 g/mol
Exact Mass270.13
IUPAC NameN-[(5-chloro-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine
SMILESCCN1CCC(CNCc2cc(Cl)ccc2F)C1
InChIInChI=1S/C14H20ClFN2/c1-2-18-6-5-11(10-18)8-17-9-12-7-13(15)3-4-14(12)16/h3-4,7,11,17H,2,5-6,8-10H2,1H3
InChIKeyLJIBORXEEYJULH-UHFFFAOYSA-N
XLogP2.91
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2,4-dichlorophenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine
CID 60856676
N-[(5-chloro-2-methoxyphenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine
CID 60855864
N-[(2-bromo-4-chlorophenyl)methyl]-1-(1-ethylpiperidin-4-yl)methanamine
CID 81497827
N-[(5-chloro-2-fluorophenyl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 114842332
N-[(5-chloro-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 115761462
2-[2-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenyl]acetic acid
CID 115461655
N-[(3-chloro-5-fluorophenyl)methyl]-1-(1-ethylpiperidin-4-yl)methanamine
CID 114452786
N-(1-benzofuran-3-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine
CID 80701048
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine
CID 119137986
N-[(5-ethylfuran-2-yl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine
CID 62346349
1-(1-ethylpiperidin-4-yl)-N-[(5-fluoro-2-methylphenyl)methyl]methanamine
CID 115968095
N-[[1-[(2,5-difluorophenyl)methyl]pyrrolidin-3-yl]methyl]propan-1-amine
CID 55235310

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine?
The IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine (CID 115761800) is N-[(5-chloro-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine.
What is the SMILES notation for N-[(5-chloro-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine?
The canonical SMILES for N-[(5-chloro-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine is CCN1CCC(CNCc2cc(Cl)ccc2F)C1.
What is the InChIKey of N-[(5-chloro-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine?
The InChIKey is LJIBORXEEYJULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2/c1-2-18-6-5-11(10-18)8-17-9-12-7-13(15)3-4-14(12)16/h3-4,7,11,17H,2,5-6,8-10H2,1H3.
What are the key properties of N-[(5-chloro-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine?
N-[(5-chloro-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine has a molecular weight of 270.78 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine is sourced from PubChem (CID 115761800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).