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

C14H20ClFN2 — CID 112652039

IUPACN-[(2-chloro-3-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
SMILESFc1cccc(CNCCCN2CCCC2)c1Cl
InChIInChI=1S/C14H20ClFN2/c15-14-12(5-3-6-13(14)16)11-17-7-4-10-18-8-1-2-9-18/h3,5-6,17H,1-2,4,7-11H2
InChIKeyUHRSUIYJIBOGFL-UHFFFAOYSA-N
MW270.78 g/mol
LogP3.05
Rot. Bonds6

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

N-[(2-chloro-3-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine (PubChem CID 112652039) has the molecular formula C14H20ClFN2 and a molecular weight of 270.78 g/mol. Its IUPAC name is N-[(2-chloro-3-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-3-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
PubChem CID112652039
Molecular FormulaC14H20ClFN2
Molecular Weight270.78 g/mol
Exact Mass270.13
IUPAC NameN-[(2-chloro-3-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
SMILESFc1cccc(CNCCCN2CCCC2)c1Cl
InChIInChI=1S/C14H20ClFN2/c15-14-12(5-3-6-13(14)16)11-17-7-4-10-18-8-1-2-9-18/h3,5-6,17H,1-2,4,7-11H2
InChIKeyUHRSUIYJIBOGFL-UHFFFAOYSA-N
XLogP3.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-6-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol
CID 112606300
N-[(2,6-difluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657757
N-[(3-chloro-2-methylphenyl)methyl]-3-piperidin-1-ylpropan-1-amine
CID 107096728
N-[(2-chloro-6-fluorophenyl)methyl]-4-pyrrolidin-1-ylbutan-1-amine
CID 82364520
N-[(3-bromo-2-fluorophenyl)methyl]-3-piperidin-1-ylpropan-1-amine
CID 107951107
N-[(3-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine
CID 114487249
N-[2-(2-fluorophenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 54961161
N-[(2-chloro-5-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 102615682
6-chloro-N-[(2-chloro-3-fluorophenyl)methyl]hexan-1-amine
CID 107845726
N-[(2,3-dimethylphenyl)methyl]-3-piperidin-1-ylpropan-1-amine
CID 54941227
N-[(4-chlorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657714
N-[(2-chloro-3-fluorophenyl)methyl]-3-phenylpropan-1-amine
CID 112651869

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine?
The IUPAC name of N-[(2-chloro-3-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine (CID 112652039) is N-[(2-chloro-3-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine.
What is the SMILES notation for N-[(2-chloro-3-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine?
The canonical SMILES for N-[(2-chloro-3-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine is Fc1cccc(CNCCCN2CCCC2)c1Cl.
What is the InChIKey of N-[(2-chloro-3-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine?
The InChIKey is UHRSUIYJIBOGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2/c15-14-12(5-3-6-13(14)16)11-17-7-4-10-18-8-1-2-9-18/h3,5-6,17H,1-2,4,7-11H2.
What are the key properties of N-[(2-chloro-3-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine?
N-[(2-chloro-3-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine has a molecular weight of 270.78 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine is sourced from PubChem (CID 112652039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).