N-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]propan-1-amine

C15H22ClFN2 — CID 62580726

IUPACN-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]propan-1-amine
SMILESCCCNCC1CCCN1Cc1ccc(F)cc1Cl
InChIInChI=1S/C15H22ClFN2/c1-2-7-18-10-14-4-3-8-19(14)11-12-5-6-13(17)9-15(12)16/h5-6,9,14,18H,2-4,7-8,10-11H2,1H3
InChIKeyJBFHRUVUOZXKBY-UHFFFAOYSA-N
MW284.81 g/mol
LogP3.44
Rot. Bonds6

About N-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]propan-1-amine

N-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]propan-1-amine (PubChem CID 62580726) has the molecular formula C15H22ClFN2 and a molecular weight of 284.81 g/mol. Its IUPAC name is N-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]propan-1-amine
PubChem CID62580726
Molecular FormulaC15H22ClFN2
Molecular Weight284.81 g/mol
Exact Mass284.15
IUPAC NameN-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]propan-1-amine
SMILESCCCNCC1CCCN1Cc1ccc(F)cc1Cl
InChIInChI=1S/C15H22ClFN2/c1-2-7-18-10-14-4-3-8-19(14)11-12-5-6-13(17)9-15(12)16/h5-6,9,14,18H,2-4,7-8,10-11H2,1H3
InChIKeyJBFHRUVUOZXKBY-UHFFFAOYSA-N
XLogP3.44
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 53.44
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

N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-2-yl]methyl]propan-1-amine
CID 62582200
N-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]ethanamine
CID 62580892
N-[[1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidin-2-yl]methyl]propan-1-amine
CID 114346171
N-[[1-[(2,4-difluorophenyl)methyl]piperidin-2-yl]methyl]propan-1-amine
CID 62582020
N-[[1-[(2,5-dichlorophenyl)methyl]piperidin-2-yl]methyl]propan-1-amine
CID 65318410
N-[[1-[(2,6-dichlorophenyl)methyl]pyrrolidin-2-yl]methyl]propan-1-amine
CID 62581616
N-[[1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]methyl]propan-1-amine
CID 82919278
N-[[1-[(2-fluorophenyl)methyl]piperidin-2-yl]methyl]propan-1-amine
CID 55220491
N-[[2-[(2-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 81028015
1-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 115316184
N-[[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidin-2-yl]methyl]propan-1-amine
CID 66365688
N-[[1-[(2,4,6-trimethylphenyl)methyl]pyrrolidin-2-yl]methyl]propan-1-amine
CID 62581254

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]propan-1-amine (CID 62580726) is N-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]propan-1-amine is CCCNCC1CCCN1Cc1ccc(F)cc1Cl.
What is the InChIKey of N-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]propan-1-amine?
The InChIKey is JBFHRUVUOZXKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClFN2/c1-2-7-18-10-14-4-3-8-19(14)11-12-5-6-13(17)9-15(12)16/h5-6,9,14,18H,2-4,7-8,10-11H2,1H3.
What are the key properties of N-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]propan-1-amine?
N-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]propan-1-amine has a molecular weight of 284.81 g/mol, XLogP of 3.44, 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)methyl]pyrrolidin-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 62580726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).