2-iodo-N-[(2-prop-2-enoxyphenyl)methyl]aniline

C16H16INO — CID 43773432

IUPAC2-iodo-N-[(2-prop-2-enoxyphenyl)methyl]aniline
SMILESC=CCOc1ccccc1CNc1ccccc1I
InChIInChI=1S/C16H16INO/c1-2-11-19-16-10-6-3-7-13(16)12-18-15-9-5-4-8-14(15)17/h2-10,18H,1,11-12H2
InChIKeyRPIUTFFUYZFWRK-UHFFFAOYSA-N
MW365.21 g/mol
LogP4.47
Rot. Bonds6

About 2-iodo-N-[(2-prop-2-enoxyphenyl)methyl]aniline

2-iodo-N-[(2-prop-2-enoxyphenyl)methyl]aniline (PubChem CID 43773432) has the molecular formula C16H16INO and a molecular weight of 365.21 g/mol. Its IUPAC name is 2-iodo-N-[(2-prop-2-enoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name2-iodo-N-[(2-prop-2-enoxyphenyl)methyl]aniline
PubChem CID43773432
Molecular FormulaC16H16INO
Molecular Weight365.21 g/mol
Exact Mass365.03
IUPAC Name2-iodo-N-[(2-prop-2-enoxyphenyl)methyl]aniline
SMILESC=CCOc1ccccc1CNc1ccccc1I
InChIInChI=1S/C16H16INO/c1-2-11-19-16-10-6-3-7-13(16)12-18-15-9-5-4-8-14(15)17/h2-10,18H,1,11-12H2
InChIKeyRPIUTFFUYZFWRK-UHFFFAOYSA-N
XLogP4.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.21
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-ethoxyphenyl)methyl]-2-iodoaniline
CID 28878592
2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 43780942
2,3-dimethyl-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 43765631
2-bromo-3-chloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 103477909
2-methyl-N-[(2-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 7937412
2-bromo-5-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 107633184
2,6-dichloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 65467216
2-bromo-5-chloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 81263289
N-[(2-prop-2-enoxyphenyl)methyl]ethanamine
CID 11988163
1,1-dimethyl-2-[(2-prop-2-enoxyphenyl)methyl]hydrazine
CID 83005876
N-[(2-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride
CID 17123243
4-methyl-3-[(2-prop-2-enoxyphenyl)methylamino]benzonitrile
CID 62102985

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[(2-prop-2-enoxyphenyl)methyl]aniline?
The IUPAC name of 2-iodo-N-[(2-prop-2-enoxyphenyl)methyl]aniline (CID 43773432) is 2-iodo-N-[(2-prop-2-enoxyphenyl)methyl]aniline.
What is the SMILES notation for 2-iodo-N-[(2-prop-2-enoxyphenyl)methyl]aniline?
The canonical SMILES for 2-iodo-N-[(2-prop-2-enoxyphenyl)methyl]aniline is C=CCOc1ccccc1CNc1ccccc1I.
What is the InChIKey of 2-iodo-N-[(2-prop-2-enoxyphenyl)methyl]aniline?
The InChIKey is RPIUTFFUYZFWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16INO/c1-2-11-19-16-10-6-3-7-13(16)12-18-15-9-5-4-8-14(15)17/h2-10,18H,1,11-12H2.
What are the key properties of 2-iodo-N-[(2-prop-2-enoxyphenyl)methyl]aniline?
2-iodo-N-[(2-prop-2-enoxyphenyl)methyl]aniline has a molecular weight of 365.21 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[(2-prop-2-enoxyphenyl)methyl]aniline is sourced from PubChem (CID 43773432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).