3-iodo-N-[(2,4,6-trimethoxyphenyl)methyl]aniline

C16H18INO3 — CID 43344262

IUPAC3-iodo-N-[(2,4,6-trimethoxyphenyl)methyl]aniline
SMILESCOc1cc(OC)c(CNc2cccc(I)c2)c(OC)c1
InChIInChI=1S/C16H18INO3/c1-19-13-8-15(20-2)14(16(9-13)21-3)10-18-12-6-4-5-11(17)7-12/h4-9,18H,10H2,1-3H3
InChIKeySSCBLSNZBVAZSG-UHFFFAOYSA-N
MW399.23 g/mol
LogP3.93
Rot. Bonds6

About 3-iodo-N-[(2,4,6-trimethoxyphenyl)methyl]aniline

3-iodo-N-[(2,4,6-trimethoxyphenyl)methyl]aniline (PubChem CID 43344262) has the molecular formula C16H18INO3 and a molecular weight of 399.23 g/mol. Its IUPAC name is 3-iodo-N-[(2,4,6-trimethoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name3-iodo-N-[(2,4,6-trimethoxyphenyl)methyl]aniline
PubChem CID43344262
Molecular FormulaC16H18INO3
Molecular Weight399.23 g/mol
Exact Mass399.03
IUPAC Name3-iodo-N-[(2,4,6-trimethoxyphenyl)methyl]aniline
SMILESCOc1cc(OC)c(CNc2cccc(I)c2)c(OC)c1
InChIInChI=1S/C16H18INO3/c1-19-13-8-15(20-2)14(16(9-13)21-3)10-18-12-6-4-5-11(17)7-12/h4-9,18H,10H2,1-3H3
InChIKeySSCBLSNZBVAZSG-UHFFFAOYSA-N
XLogP3.93
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.23
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(2,4,6-trimethoxyphenyl)methylamino]phenyl]propanoic acid
CID 122044436
N-[(3-bromo-4-methoxyphenyl)methyl]-3-iodoaniline
CID 43229966
N-[(4-iodophenyl)methyl]-3-methoxyaniline
CID 65478997
2-bromo-N-[(2,4,6-trimethoxyphenyl)methyl]aniline
CID 43344247
N-[(2-chloro-6-methoxyphenyl)methyl]-4-iodoaniline
CID 104815730
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-iodoaniline
CID 28879203
methyl 2-(3-iodoanilino)acetate
CID 19829858
N-[(2,6-difluorophenyl)methyl]-3,5-dimethoxyaniline
CID 23848155
3-N-[(2,4-dimethoxyphenyl)methyl]benzene-1,3-diamine
CID 63363029
1-(3-iodoanilino)-3-(2-methoxyphenoxy)propan-2-ol
CID 60900225
2-ethoxy-6-[(3-iodoanilino)methyl]phenol
CID 28977257
[(2,4,6-trimethoxyphenyl)methylamino]methanethiol
CID 115227955

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-[(2,4,6-trimethoxyphenyl)methyl]aniline?
The IUPAC name of 3-iodo-N-[(2,4,6-trimethoxyphenyl)methyl]aniline (CID 43344262) is 3-iodo-N-[(2,4,6-trimethoxyphenyl)methyl]aniline.
What is the SMILES notation for 3-iodo-N-[(2,4,6-trimethoxyphenyl)methyl]aniline?
The canonical SMILES for 3-iodo-N-[(2,4,6-trimethoxyphenyl)methyl]aniline is COc1cc(OC)c(CNc2cccc(I)c2)c(OC)c1.
What is the InChIKey of 3-iodo-N-[(2,4,6-trimethoxyphenyl)methyl]aniline?
The InChIKey is SSCBLSNZBVAZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18INO3/c1-19-13-8-15(20-2)14(16(9-13)21-3)10-18-12-6-4-5-11(17)7-12/h4-9,18H,10H2,1-3H3.
What are the key properties of 3-iodo-N-[(2,4,6-trimethoxyphenyl)methyl]aniline?
3-iodo-N-[(2,4,6-trimethoxyphenyl)methyl]aniline has a molecular weight of 399.23 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-[(2,4,6-trimethoxyphenyl)methyl]aniline is sourced from PubChem (CID 43344262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).