N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine

C16H24ClFN2 — CID 62993549

IUPACN-[1-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
SMILESCC(CNC(C)c1ccc(F)cc1Cl)CN1CCCC1
InChIInChI=1S/C16H24ClFN2/c1-12(11-20-7-3-4-8-20)10-19-13(2)15-6-5-14(18)9-16(15)17/h5-6,9,12-13,19H,3-4,7-8,10-11H2,1-2H3
InChIKeyNPWQLMSXTMUCHP-UHFFFAOYSA-N
MW298.83 g/mol
LogP3.86
Rot. Bonds6

About N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine

N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine (PubChem CID 62993549) has the molecular formula C16H24ClFN2 and a molecular weight of 298.83 g/mol. Its IUPAC name is N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
PubChem CID62993549
Molecular FormulaC16H24ClFN2
Molecular Weight298.83 g/mol
Exact Mass298.16
IUPAC NameN-[1-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
SMILESCC(CNC(C)c1ccc(F)cc1Cl)CN1CCCC1
InChIInChI=1S/C16H24ClFN2/c1-12(11-20-7-3-4-8-20)10-19-13(2)15-6-5-14(18)9-16(15)17/h5-6,9,12-13,19H,3-4,7-8,10-11H2,1-2H3
InChIKeyNPWQLMSXTMUCHP-UHFFFAOYSA-N
XLogP3.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.83
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
CID 103777846
N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
CID 82773345
N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-methylpropan-1-amine
CID 93281096
N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
CID 62993210
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-morpholin-4-ylpropan-2-amine
CID 43779498
1-[1-(2-chlorophenyl)ethylamino]-3-pyrrolidin-1-ylpropan-2-ol
CID 60729320
2-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 62993891
3-[1-(2-chloro-4-fluorophenyl)ethylamino]propane-1,2-diol
CID 66175056
N-[(2-chloro-5-fluorophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 102615571
N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 43768220
N-[1-(3-chlorophenyl)ethyl]-2-methyl-3-piperidin-1-ylpropan-1-amine
CID 61019279
N-[1-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-piperidin-1-ylpropan-1-amine
CID 54906711

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine?
The IUPAC name of N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine (CID 62993549) is N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine.
What is the SMILES notation for N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine?
The canonical SMILES for N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine is CC(CNC(C)c1ccc(F)cc1Cl)CN1CCCC1.
What is the InChIKey of N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine?
The InChIKey is NPWQLMSXTMUCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClFN2/c1-12(11-20-7-3-4-8-20)10-19-13(2)15-6-5-14(18)9-16(15)17/h5-6,9,12-13,19H,3-4,7-8,10-11H2,1-2H3.
What are the key properties of N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine?
N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine has a molecular weight of 298.83 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine is sourced from PubChem (CID 62993549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).