1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine

C13H18ClFN2 — CID 63267587

IUPAC1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine
SMILESCNCC1CCN(Cc2ccc(F)cc2Cl)C1
InChIInChI=1S/C13H18ClFN2/c1-16-7-10-4-5-17(8-10)9-11-2-3-12(15)6-13(11)14/h2-3,6,10,16H,4-5,7-9H2,1H3
InChIKeyFWVRQVNNKXTZJG-UHFFFAOYSA-N
MW256.75 g/mol
LogP2.52
Rot. Bonds4

About 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine

1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine (PubChem CID 63267587) has the molecular formula C13H18ClFN2 and a molecular weight of 256.75 g/mol. Its IUPAC name is 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine
PubChem CID63267587
Molecular FormulaC13H18ClFN2
Molecular Weight256.75 g/mol
Exact Mass256.11
IUPAC Name1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine
SMILESCNCC1CCN(Cc2ccc(F)cc2Cl)C1
InChIInChI=1S/C13H18ClFN2/c1-16-7-10-4-5-17(8-10)9-11-2-3-12(15)6-13(11)14/h2-3,6,10,16H,4-5,7-9H2,1H3
InChIKeyFWVRQVNNKXTZJG-UHFFFAOYSA-N
XLogP2.52
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[(2,4-difluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 62512142
1-[1-[(2-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 55169050
N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine
CID 62592371
1-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119922302
4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]-3-methylpiperidine
CID 114682230
1-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]-N-methylmethanamine
CID 113499435
1-[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119922355
1-[1-[(2-fluoro-5-methylphenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 104869446
1-[(2-chloro-4-fluorophenyl)methyl]-3-methylpiperidin-4-amine
CID 79867288
[1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 102616960
2,4-dichloro-6-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]phenol
CID 63263503
4-chloro-2-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]phenol
CID 55167509

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine (CID 63267587) is 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine is CNCC1CCN(Cc2ccc(F)cc2Cl)C1.
What is the InChIKey of 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine?
The InChIKey is FWVRQVNNKXTZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2/c1-16-7-10-4-5-17(8-10)9-11-2-3-12(15)6-13(11)14/h2-3,6,10,16H,4-5,7-9H2,1H3.
What are the key properties of 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine?
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine has a molecular weight of 256.75 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine is sourced from PubChem (CID 63267587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).