1-iodo-N-[2-(4-methoxyphenoxy)ethyl]-3-methylbutan-2-amine

C14H22INO2 — CID 107859425

IUPAC1-iodo-N-[2-(4-methoxyphenoxy)ethyl]-3-methylbutan-2-amine
SMILESCOc1ccc(OCCNC(CI)C(C)C)cc1
InChIInChI=1S/C14H22INO2/c1-11(2)14(10-15)16-8-9-18-13-6-4-12(17-3)5-7-13/h4-7,11,14,16H,8-10H2,1-3H3
InChIKeyKYFOZQRLTNFBJA-UHFFFAOYSA-N
MW363.24 g/mol
LogP3.12
Rot. Bonds8

About 1-iodo-N-[2-(4-methoxyphenoxy)ethyl]-3-methylbutan-2-amine

1-iodo-N-[2-(4-methoxyphenoxy)ethyl]-3-methylbutan-2-amine (PubChem CID 107859425) has the molecular formula C14H22INO2 and a molecular weight of 363.24 g/mol. Its IUPAC name is 1-iodo-N-[2-(4-methoxyphenoxy)ethyl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name1-iodo-N-[2-(4-methoxyphenoxy)ethyl]-3-methylbutan-2-amine
PubChem CID107859425
Molecular FormulaC14H22INO2
Molecular Weight363.24 g/mol
Exact Mass363.07
IUPAC Name1-iodo-N-[2-(4-methoxyphenoxy)ethyl]-3-methylbutan-2-amine
SMILESCOc1ccc(OCCNC(CI)C(C)C)cc1
InChIInChI=1S/C14H22INO2/c1-11(2)14(10-15)16-8-9-18-13-6-4-12(17-3)5-7-13/h4-7,11,14,16H,8-10H2,1-3H3
InChIKeyKYFOZQRLTNFBJA-UHFFFAOYSA-N
XLogP3.12
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-iodo-3-methyl-N-(2-phenoxyethyl)butan-2-amine
CID 107859490
N-[2-(4-methoxyphenoxy)ethyl]but-3-yn-2-amine
CID 114416566
N-[2-[2-(4-methoxyphenoxy)ethoxy]ethyl]propan-2-amine
CID 2280828
3-iodo-N-[2-(4-methoxyphenoxy)ethyl]propan-1-amine
CID 114503775
(1S)-N-[2-(4-methoxyphenoxy)ethyl]-1-(3-methoxyphenyl)ethanamine
CID 95972955
4-methyl-3-(2-phenoxyethylamino)pentan-1-ol
CID 104696106
3-(4-methoxyphenoxy)-N-[(1R)-1-phenylethyl]propan-1-amine
CID 2183586
2-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-3-amine
CID 61469674
N-[2-(4-methoxyphenoxy)ethyl]-3-methylpentan-3-amine
CID 113253720
N-[2-(4-methylphenoxy)ethyl]propan-2-amine
CID 17178065
(2S)-2-[2-(4-methoxyphenyl)ethylamino]-3-methylbutan-1-ol
CID 79249013
N-(2-methoxyethyl)-3-(4-methoxyphenoxy)propan-1-amine
CID 60683313

Frequently Asked Questions

What is the IUPAC name of 1-iodo-N-[2-(4-methoxyphenoxy)ethyl]-3-methylbutan-2-amine?
The IUPAC name of 1-iodo-N-[2-(4-methoxyphenoxy)ethyl]-3-methylbutan-2-amine (CID 107859425) is 1-iodo-N-[2-(4-methoxyphenoxy)ethyl]-3-methylbutan-2-amine.
What is the SMILES notation for 1-iodo-N-[2-(4-methoxyphenoxy)ethyl]-3-methylbutan-2-amine?
The canonical SMILES for 1-iodo-N-[2-(4-methoxyphenoxy)ethyl]-3-methylbutan-2-amine is COc1ccc(OCCNC(CI)C(C)C)cc1.
What is the InChIKey of 1-iodo-N-[2-(4-methoxyphenoxy)ethyl]-3-methylbutan-2-amine?
The InChIKey is KYFOZQRLTNFBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22INO2/c1-11(2)14(10-15)16-8-9-18-13-6-4-12(17-3)5-7-13/h4-7,11,14,16H,8-10H2,1-3H3.
What are the key properties of 1-iodo-N-[2-(4-methoxyphenoxy)ethyl]-3-methylbutan-2-amine?
1-iodo-N-[2-(4-methoxyphenoxy)ethyl]-3-methylbutan-2-amine has a molecular weight of 363.24 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-N-[2-(4-methoxyphenoxy)ethyl]-3-methylbutan-2-amine is sourced from PubChem (CID 107859425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).