[4-(iodoamino)phenyl]methyl pentanoate

C12H16INO2 — CID 162430884

IUPAC[4-(iodoamino)phenyl]methyl pentanoate
SMILESCCCCC(=O)OCc1ccc(NI)cc1
InChIInChI=1S/C12H16INO2/c1-2-3-4-12(15)16-9-10-5-7-11(14-13)8-6-10/h5-8,14H,2-4,9H2,1H3
InChIKeySRPQNTHEXZNJEU-UHFFFAOYSA-N
MW333.17 g/mol
LogP3.68
Rot. Bonds6

About [4-(iodoamino)phenyl]methyl pentanoate

[4-(iodoamino)phenyl]methyl pentanoate (PubChem CID 162430884) has the molecular formula C12H16INO2 and a molecular weight of 333.17 g/mol. Its IUPAC name is [4-(iodoamino)phenyl]methyl pentanoate.

Molecular Properties

Compound Name[4-(iodoamino)phenyl]methyl pentanoate
PubChem CID162430884
Molecular FormulaC12H16INO2
Molecular Weight333.17 g/mol
Exact Mass333.02
IUPAC Name[4-(iodoamino)phenyl]methyl pentanoate
SMILESCCCCC(=O)OCc1ccc(NI)cc1
InChIInChI=1S/C12H16INO2/c1-2-3-4-12(15)16-9-10-5-7-11(14-13)8-6-10/h5-8,14H,2-4,9H2,1H3
InChIKeySRPQNTHEXZNJEU-UHFFFAOYSA-N
XLogP3.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-propylphenyl)methyl decanoate
CID 23119708
10-O-[(4-iodophenyl)methyl] 1-O-propyl decanedioate
CID 91735290
benzyl heptadecanoate
CID 522569
1-O-butyl 10-O-[(4-methylphenyl)methyl] decanedioate
CID 91703762
[4-[2-(pentanoyloxymethyl)phenyl]phenyl]methyl pentanoate
CID 139921100
1-O-ethyl 10-O-[(4-iodophenyl)methyl] decanedioate
CID 91735271
5-O-[(4-bromophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708472
1-O-hexyl 5-O-[(4-methylphenyl)methyl] pentanedioate
CID 91703811
10-O-[(4-methylphenyl)methyl] 1-O-pentyl decanedioate
CID 91703763
[2-(pentanoyloxymethyl)phenyl]methyl pentanoate
CID 122421006
benzyl 3-[4-(nonadecylamino)phenyl]propanoate
CID 20525921
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518

Frequently Asked Questions

What is the IUPAC name of [4-(iodoamino)phenyl]methyl pentanoate?
The IUPAC name of [4-(iodoamino)phenyl]methyl pentanoate (CID 162430884) is [4-(iodoamino)phenyl]methyl pentanoate.
What is the SMILES notation for [4-(iodoamino)phenyl]methyl pentanoate?
The canonical SMILES for [4-(iodoamino)phenyl]methyl pentanoate is CCCCC(=O)OCc1ccc(NI)cc1.
What is the InChIKey of [4-(iodoamino)phenyl]methyl pentanoate?
The InChIKey is SRPQNTHEXZNJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16INO2/c1-2-3-4-12(15)16-9-10-5-7-11(14-13)8-6-10/h5-8,14H,2-4,9H2,1H3.
What are the key properties of [4-(iodoamino)phenyl]methyl pentanoate?
[4-(iodoamino)phenyl]methyl pentanoate has a molecular weight of 333.17 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(iodoamino)phenyl]methyl pentanoate is sourced from PubChem (CID 162430884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).