N,N-diethyl-4-[2-[3-(iodomethyl)-2-pyridinyl]ethenyl]aniline

C18H21IN2 — CID 54073056

IUPACN,N-diethyl-4-[2-[3-(iodomethyl)-2-pyridinyl]ethenyl]aniline
SMILESCCN(CC)c1ccc(C=Cc2ncccc2CI)cc1
InChIInChI=1S/C18H21IN2/c1-3-21(4-2)17-10-7-15(8-11-17)9-12-18-16(14-19)6-5-13-20-18/h5-13H,3-4,14H2,1-2H3
InChIKeyMHUYOLHHORQONJ-UHFFFAOYSA-N
MW392.28 g/mol
LogP5.03
Rot. Bonds6

About N,N-diethyl-4-[2-[3-(iodomethyl)-2-pyridinyl]ethenyl]aniline

N,N-diethyl-4-[2-[3-(iodomethyl)-2-pyridinyl]ethenyl]aniline (PubChem CID 54073056) has the molecular formula C18H21IN2 and a molecular weight of 392.28 g/mol. Its IUPAC name is N,N-diethyl-4-[2-[3-(iodomethyl)-2-pyridinyl]ethenyl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[2-[3-(iodomethyl)-2-pyridinyl]ethenyl]aniline
PubChem CID54073056
Molecular FormulaC18H21IN2
Molecular Weight392.28 g/mol
Exact Mass392.07
IUPAC NameN,N-diethyl-4-[2-[3-(iodomethyl)-2-pyridinyl]ethenyl]aniline
SMILESCCN(CC)c1ccc(C=Cc2ncccc2CI)cc1
InChIInChI=1S/C18H21IN2/c1-3-21(4-2)17-10-7-15(8-11-17)9-12-18-16(14-19)6-5-13-20-18/h5-13H,3-4,14H2,1-2H3
InChIKeyMHUYOLHHORQONJ-UHFFFAOYSA-N
XLogP5.03
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.28
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[2-[3-(iodomethyl)-2-pyridinyl]ethenyl]aniline?
The IUPAC name of N,N-diethyl-4-[2-[3-(iodomethyl)-2-pyridinyl]ethenyl]aniline (CID 54073056) is N,N-diethyl-4-[2-[3-(iodomethyl)-2-pyridinyl]ethenyl]aniline.
What is the SMILES notation for N,N-diethyl-4-[2-[3-(iodomethyl)-2-pyridinyl]ethenyl]aniline?
The canonical SMILES for N,N-diethyl-4-[2-[3-(iodomethyl)-2-pyridinyl]ethenyl]aniline is CCN(CC)c1ccc(C=Cc2ncccc2CI)cc1.
What is the InChIKey of N,N-diethyl-4-[2-[3-(iodomethyl)-2-pyridinyl]ethenyl]aniline?
The InChIKey is MHUYOLHHORQONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21IN2/c1-3-21(4-2)17-10-7-15(8-11-17)9-12-18-16(14-19)6-5-13-20-18/h5-13H,3-4,14H2,1-2H3.
What are the key properties of N,N-diethyl-4-[2-[3-(iodomethyl)-2-pyridinyl]ethenyl]aniline?
N,N-diethyl-4-[2-[3-(iodomethyl)-2-pyridinyl]ethenyl]aniline has a molecular weight of 392.28 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[2-[3-(iodomethyl)-2-pyridinyl]ethenyl]aniline is sourced from PubChem (CID 54073056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).