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

C14H20ClIN2 — CID 103208125

IUPACN-[(3-chloro-4-iodophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
SMILESCC(CN1CCCC1)NCc1ccc(I)c(Cl)c1
InChIInChI=1S/C14H20ClIN2/c1-11(10-18-6-2-3-7-18)17-9-12-4-5-14(16)13(15)8-12/h4-5,8,11,17H,2-3,6-7,9-10H2,1H3
InChIKeyDMEREWLKPUPGGC-UHFFFAOYSA-N
MW378.69 g/mol
LogP3.52
Rot. Bonds5

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

N-[(3-chloro-4-iodophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine (PubChem CID 103208125) has the molecular formula C14H20ClIN2 and a molecular weight of 378.69 g/mol. Its IUPAC name is N-[(3-chloro-4-iodophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-iodophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
PubChem CID103208125
Molecular FormulaC14H20ClIN2
Molecular Weight378.69 g/mol
Exact Mass378.04
IUPAC NameN-[(3-chloro-4-iodophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
SMILESCC(CN1CCCC1)NCc1ccc(I)c(Cl)c1
InChIInChI=1S/C14H20ClIN2/c1-11(10-18-6-2-3-7-18)17-9-12-4-5-14(16)13(15)8-12/h4-5,8,11,17H,2-3,6-7,9-10H2,1H3
InChIKeyDMEREWLKPUPGGC-UHFFFAOYSA-N
XLogP3.52
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.69
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chloro-3-nitrophenyl)methyl]-1-piperidin-1-ylpropan-2-amine
CID 115280933
N-[(3-bromo-4-methylphenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 112548580
N-[(4-fluoro-3-methylphenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 62121470
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-piperidin-1-ylpropan-2-amine
CID 43749089
2-N-[(3-chloro-4-iodophenyl)methyl]-1-N-(2-methylpropyl)propane-1,2-diamine
CID 103208117
N-[(4-bromo-3-fluorophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 81002797
N-[(3-fluoro-4-methylphenyl)methyl]-1-piperidin-1-ylpropan-2-amine
CID 63646067
N-[(4-bromophenyl)methyl]-1-piperidin-1-ylpropan-2-amine
CID 43434906
(2S)-N-[(3-methylphenyl)methyl]-1-piperidin-1-ylpropan-2-amine
CID 51683369
1-piperidin-1-yl-N-[(4-trimethylsilylphenyl)methyl]propan-2-amine
CID 103437679
N-[(4-propan-2-yloxyphenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 61223769
N-[(2-chloro-5-fluorophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 102615571

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-iodophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine?
The IUPAC name of N-[(3-chloro-4-iodophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine (CID 103208125) is N-[(3-chloro-4-iodophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine.
What is the SMILES notation for N-[(3-chloro-4-iodophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine?
The canonical SMILES for N-[(3-chloro-4-iodophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine is CC(CN1CCCC1)NCc1ccc(I)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-iodophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine?
The InChIKey is DMEREWLKPUPGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClIN2/c1-11(10-18-6-2-3-7-18)17-9-12-4-5-14(16)13(15)8-12/h4-5,8,11,17H,2-3,6-7,9-10H2,1H3.
What are the key properties of N-[(3-chloro-4-iodophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine?
N-[(3-chloro-4-iodophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine has a molecular weight of 378.69 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-iodophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine is sourced from PubChem (CID 103208125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).