N-[(3,4-dimethoxyphenyl)methyl]-4-iodo-2-methylaniline

C16H18INO2 — CID 43716980

IUPACN-[(3,4-dimethoxyphenyl)methyl]-4-iodo-2-methylaniline
SMILESCOc1ccc(CNc2ccc(I)cc2C)cc1OC
InChIInChI=1S/C16H18INO2/c1-11-8-13(17)5-6-14(11)18-10-12-4-7-15(19-2)16(9-12)20-3/h4-9,18H,10H2,1-3H3
InChIKeyQKLSHUFTYRYNSN-UHFFFAOYSA-N
MW383.23 g/mol
LogP4.23
Rot. Bonds5

About N-[(3,4-dimethoxyphenyl)methyl]-4-iodo-2-methylaniline

N-[(3,4-dimethoxyphenyl)methyl]-4-iodo-2-methylaniline (PubChem CID 43716980) has the molecular formula C16H18INO2 and a molecular weight of 383.23 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-4-iodo-2-methylaniline.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-4-iodo-2-methylaniline
PubChem CID43716980
Molecular FormulaC16H18INO2
Molecular Weight383.23 g/mol
Exact Mass383.04
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-4-iodo-2-methylaniline
SMILESCOc1ccc(CNc2ccc(I)cc2C)cc1OC
InChIInChI=1S/C16H18INO2/c1-11-8-13(17)5-6-14(11)18-10-12-4-7-15(19-2)16(9-12)20-3/h4-9,18H,10H2,1-3H3
InChIKeyQKLSHUFTYRYNSN-UHFFFAOYSA-N
XLogP4.23
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.23
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-iodoaniline
CID 43733612
N-[(4-fluoro-3-methylphenyl)methyl]-4-iodo-2-methylaniline
CID 63440747
N-[(4-ethylphenyl)methyl]-4-iodo-2-methylaniline
CID 43716986
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-iodo-2-methylaniline
CID 43785217
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-2,4-dimethylaniline
CID 126120336
N-[(4-bromo-3-chlorophenyl)methyl]-4-iodo-2-methylaniline
CID 114076429
2,4-dibromo-N-[(3,4-dimethoxyphenyl)methyl]aniline
CID 43683051
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylaniline
CID 900370
N-[(3,4-dimethoxyphenyl)methyl]-2-fluoro-3-methylaniline;molecular hydrogen
CID 164870346
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-iodo-2-methylaniline
CID 43804363
4-iodo-2-methyl-N-(pyrimidin-5-ylmethyl)aniline
CID 62760091
N-[(3,4-dimethoxyphenyl)methyl]pyrimidin-2-amine
CID 2446536

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-iodo-2-methylaniline?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-iodo-2-methylaniline (CID 43716980) is N-[(3,4-dimethoxyphenyl)methyl]-4-iodo-2-methylaniline.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-4-iodo-2-methylaniline?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-4-iodo-2-methylaniline is COc1ccc(CNc2ccc(I)cc2C)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-4-iodo-2-methylaniline?
The InChIKey is QKLSHUFTYRYNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18INO2/c1-11-8-13(17)5-6-14(11)18-10-12-4-7-15(19-2)16(9-12)20-3/h4-9,18H,10H2,1-3H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-4-iodo-2-methylaniline?
N-[(3,4-dimethoxyphenyl)methyl]-4-iodo-2-methylaniline has a molecular weight of 383.23 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-4-iodo-2-methylaniline is sourced from PubChem (CID 43716980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).