N-[[1-(3-iodophenyl)pyrrolidin-3-yl]methyl]propan-1-amine

C14H21IN2 — CID 55081199

IUPACN-[[1-(3-iodophenyl)pyrrolidin-3-yl]methyl]propan-1-amine
SMILESCCCNCC1CCN(c2cccc(I)c2)C1
InChIInChI=1S/C14H21IN2/c1-2-7-16-10-12-6-8-17(11-12)14-5-3-4-13(15)9-14/h3-5,9,12,16H,2,6-8,10-11H2,1H3
InChIKeyFPWSOSAQPNROIA-UHFFFAOYSA-N
MW344.24 g/mol
LogP3.12
Rot. Bonds5

About N-[[1-(3-iodophenyl)pyrrolidin-3-yl]methyl]propan-1-amine

N-[[1-(3-iodophenyl)pyrrolidin-3-yl]methyl]propan-1-amine (PubChem CID 55081199) has the molecular formula C14H21IN2 and a molecular weight of 344.24 g/mol. Its IUPAC name is N-[[1-(3-iodophenyl)pyrrolidin-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(3-iodophenyl)pyrrolidin-3-yl]methyl]propan-1-amine
PubChem CID55081199
Molecular FormulaC14H21IN2
Molecular Weight344.24 g/mol
Exact Mass344.07
IUPAC NameN-[[1-(3-iodophenyl)pyrrolidin-3-yl]methyl]propan-1-amine
SMILESCCCNCC1CCN(c2cccc(I)c2)C1
InChIInChI=1S/C14H21IN2/c1-2-7-16-10-12-6-8-17(11-12)14-5-3-4-13(15)9-14/h3-5,9,12,16H,2,6-8,10-11H2,1H3
InChIKeyFPWSOSAQPNROIA-UHFFFAOYSA-N
XLogP3.12
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-iodophenyl)-3-methyl-N-propylpiperidin-4-amine
CID 54976134
N-[[1-(3,5-dichlorophenyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 62513027
N-[[1-(3,5-difluorophenyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 55081336
N-[[1-(4-bromo-3-fluorophenyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 65436366
N-[[1-(4-bromo-3-chlorophenyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 107613124
N-[[1-(2,6-diethylphenyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 62512063
N-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]propan-1-amine
CID 62513094
N-[(1-quinolin-3-ylpyrrolidin-3-yl)methyl]propan-1-amine
CID 62783429
N-[[1-(3-chloro-4-methoxyphenyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 55082717
N-[[1-(4-ethoxyphenyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 62514030
N-[[1-(3-propan-2-yloxyphenyl)pyrrolidin-3-yl]methyl]ethanamine
CID 54792855
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-propylguanidine
CID 111226302

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-iodophenyl)pyrrolidin-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(3-iodophenyl)pyrrolidin-3-yl]methyl]propan-1-amine (CID 55081199) is N-[[1-(3-iodophenyl)pyrrolidin-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(3-iodophenyl)pyrrolidin-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(3-iodophenyl)pyrrolidin-3-yl]methyl]propan-1-amine is CCCNCC1CCN(c2cccc(I)c2)C1.
What is the InChIKey of N-[[1-(3-iodophenyl)pyrrolidin-3-yl]methyl]propan-1-amine?
The InChIKey is FPWSOSAQPNROIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21IN2/c1-2-7-16-10-12-6-8-17(11-12)14-5-3-4-13(15)9-14/h3-5,9,12,16H,2,6-8,10-11H2,1H3.
What are the key properties of N-[[1-(3-iodophenyl)pyrrolidin-3-yl]methyl]propan-1-amine?
N-[[1-(3-iodophenyl)pyrrolidin-3-yl]methyl]propan-1-amine has a molecular weight of 344.24 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-iodophenyl)pyrrolidin-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 55081199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).