2-(aminomethyl)-6-iodo-4-pentylphenol;hydrochloride

C12H19ClINO — CID 21430743

IUPAC2-(aminomethyl)-6-iodo-4-pentylphenol;hydrochloride
SMILESCCCCCc1cc(I)c(O)c(CN)c1.Cl
InChIInChI=1S/C12H18INO.ClH/c1-2-3-4-5-9-6-10(8-14)12(15)11(13)7-9;/h6-7,15H,2-5,8,14H2,1H3;1H
InChIKeyBXWCBBBVMOSRFA-UHFFFAOYSA-N
MW355.65 g/mol
LogP3.61
Rot. Bonds5

About 2-(aminomethyl)-6-iodo-4-pentylphenol;hydrochloride

2-(aminomethyl)-6-iodo-4-pentylphenol;hydrochloride (PubChem CID 21430743) has the molecular formula C12H19ClINO and a molecular weight of 355.65 g/mol. Its IUPAC name is 2-(aminomethyl)-6-iodo-4-pentylphenol;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-6-iodo-4-pentylphenol;hydrochloride
PubChem CID21430743
Molecular FormulaC12H19ClINO
Molecular Weight355.65 g/mol
Exact Mass355.02
IUPAC Name2-(aminomethyl)-6-iodo-4-pentylphenol;hydrochloride
SMILESCCCCCc1cc(I)c(O)c(CN)c1.Cl
InChIInChI=1S/C12H18INO.ClH/c1-2-3-4-5-9-6-10(8-14)12(15)11(13)7-9;/h6-7,15H,2-5,8,14H2,1H3;1H
InChIKeyBXWCBBBVMOSRFA-UHFFFAOYSA-N
XLogP3.61
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.65
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(aminomethyl)-4,6-dibutylphenol
CID 167065415
2-[2-[2-hydroxy-3-[2-[2-hydroxy-3-[2-(2-hydroxy-3-iodo-5-pentylphenyl)ethynyl]-5-pentylphenyl]ethynyl]-5-pentylphenyl]ethynyl]-6-[2-(2-hydroxy-3-iodo-5-pentylphenyl)ethynyl]-4-pentylphenol
CID 177417800
2,6-diethyl-4-pentylphenol
CID 66879488
2,4,6-triheptylphenol
CID 139692303
4-butyl-2,6-didodecylphenol
CID 66619638
2-butyl-4-pentyl-6-propylphenol
CID 66878895
2-butyl-6-ethyl-4-pentylphenol
CID 66879170
2-ethyl-4-heptyl-6-pentylphenol
CID 66879967
(3,5-dihexylphenyl)methanamine
CID 174558763
2,6-dimethyl-4-pentylphenol
CID 22625507
4-hexatriacontyl-2,6-dimethylphenol
CID 71335537
5-hexylbenzene-1,2,3-triol
CID 54026211

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-6-iodo-4-pentylphenol;hydrochloride?
The IUPAC name of 2-(aminomethyl)-6-iodo-4-pentylphenol;hydrochloride (CID 21430743) is 2-(aminomethyl)-6-iodo-4-pentylphenol;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-6-iodo-4-pentylphenol;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-6-iodo-4-pentylphenol;hydrochloride is CCCCCc1cc(I)c(O)c(CN)c1.Cl.
What is the InChIKey of 2-(aminomethyl)-6-iodo-4-pentylphenol;hydrochloride?
The InChIKey is BXWCBBBVMOSRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18INO.ClH/c1-2-3-4-5-9-6-10(8-14)12(15)11(13)7-9;/h6-7,15H,2-5,8,14H2,1H3;1H.
What are the key properties of 2-(aminomethyl)-6-iodo-4-pentylphenol;hydrochloride?
2-(aminomethyl)-6-iodo-4-pentylphenol;hydrochloride has a molecular weight of 355.65 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-6-iodo-4-pentylphenol;hydrochloride is sourced from PubChem (CID 21430743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).