N-[[1-[(4-iodophenyl)methyl]-2-methylpyrrol-3-yl]methyl]ethanamine

C15H19IN2 — CID 114196038

IUPACN-[[1-[(4-iodophenyl)methyl]-2-methylpyrrol-3-yl]methyl]ethanamine
SMILESCCNCc1ccn(Cc2ccc(I)cc2)c1C
InChIInChI=1S/C15H19IN2/c1-3-17-10-14-8-9-18(12(14)2)11-13-4-6-15(16)7-5-13/h4-9,17H,3,10-11H2,1-2H3
InChIKeyKSNHBWPGIRKMAC-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.56
Rot. Bonds5

About N-[[1-[(4-iodophenyl)methyl]-2-methylpyrrol-3-yl]methyl]ethanamine

N-[[1-[(4-iodophenyl)methyl]-2-methylpyrrol-3-yl]methyl]ethanamine (PubChem CID 114196038) has the molecular formula C15H19IN2 and a molecular weight of 354.24 g/mol. Its IUPAC name is N-[[1-[(4-iodophenyl)methyl]-2-methylpyrrol-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[(4-iodophenyl)methyl]-2-methylpyrrol-3-yl]methyl]ethanamine
PubChem CID114196038
Molecular FormulaC15H19IN2
Molecular Weight354.24 g/mol
Exact Mass354.06
IUPAC NameN-[[1-[(4-iodophenyl)methyl]-2-methylpyrrol-3-yl]methyl]ethanamine
SMILESCCNCc1ccn(Cc2ccc(I)cc2)c1C
InChIInChI=1S/C15H19IN2/c1-3-17-10-14-8-9-18(12(14)2)11-13-4-6-15(16)7-5-13/h4-9,17H,3,10-11H2,1-2H3
InChIKeyKSNHBWPGIRKMAC-UHFFFAOYSA-N
XLogP3.56
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.56
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-[[2-methyl-1-[(4-methylphenyl)methyl]pyrrol-3-yl]methyl]ethanamine
CID 114196044
N-[[2-methyl-1-[(3-methylphenyl)methyl]pyrrol-3-yl]methyl]ethanamine
CID 114196023
N-[[1-[(4-iodophenyl)methyl]-5-methylpyrazol-4-yl]methyl]ethanamine
CID 65491544
N-[[1-[(5-ethylthiophen-2-yl)methyl]-2-methylpyrrol-3-yl]methyl]ethanamine
CID 114196031
1-benzyl-3-ethyl-2-methylpyrrole
CID 135021751
1-(1-ethyl-2-methylpyrrol-3-yl)-N-methylmethanamine
CID 126973820
N-[(2-chloro-5-iodophenyl)methyl]ethanamine
CID 69098832
N-[[3,5-diethyl-1-[(4-iodophenyl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 82700027
N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine
CID 66401762
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]ethanamine
CID 66403702
N-[[4-[(4-iodophenyl)methoxy]phenyl]methyl]ethanamine
CID 65499942
N-ethyl-2-[4-[(2-methylimidazol-1-yl)methyl]phenyl]ethanamine
CID 105348559

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-iodophenyl)methyl]-2-methylpyrrol-3-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[(4-iodophenyl)methyl]-2-methylpyrrol-3-yl]methyl]ethanamine (CID 114196038) is N-[[1-[(4-iodophenyl)methyl]-2-methylpyrrol-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[(4-iodophenyl)methyl]-2-methylpyrrol-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[(4-iodophenyl)methyl]-2-methylpyrrol-3-yl]methyl]ethanamine is CCNCc1ccn(Cc2ccc(I)cc2)c1C.
What is the InChIKey of N-[[1-[(4-iodophenyl)methyl]-2-methylpyrrol-3-yl]methyl]ethanamine?
The InChIKey is KSNHBWPGIRKMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19IN2/c1-3-17-10-14-8-9-18(12(14)2)11-13-4-6-15(16)7-5-13/h4-9,17H,3,10-11H2,1-2H3.
What are the key properties of N-[[1-[(4-iodophenyl)methyl]-2-methylpyrrol-3-yl]methyl]ethanamine?
N-[[1-[(4-iodophenyl)methyl]-2-methylpyrrol-3-yl]methyl]ethanamine has a molecular weight of 354.24 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-iodophenyl)methyl]-2-methylpyrrol-3-yl]methyl]ethanamine is sourced from PubChem (CID 114196038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).