[(2S)-butan-2-yl]-[3-(4-iodophenoxy)propyl]azanium

C13H21INO+ — CID 2181983

IUPAC[(2S)-butan-2-yl]-[3-(4-iodophenoxy)propyl]azanium
SMILESCC[C@H](C)[NH2+]CCCOc1ccc(I)cc1
InChIInChI=1S/C13H20INO/c1-3-11(2)15-9-4-10-16-13-7-5-12(14)6-8-13/h5-8,11,15H,3-4,9-10H2,1-2H3/p+1/t11-/m0/s1
InChIKeyBKVYERZQSONOTC-NSHDSACASA-O
MW334.22 g/mol
LogP2.42
Rot. Bonds7

About [(2S)-butan-2-yl]-[3-(4-iodophenoxy)propyl]azanium

[(2S)-butan-2-yl]-[3-(4-iodophenoxy)propyl]azanium (PubChem CID 2181983) has the molecular formula C13H21INO+ and a molecular weight of 334.22 g/mol. Its IUPAC name is [(2S)-butan-2-yl]-[3-(4-iodophenoxy)propyl]azanium.

Molecular Properties

Compound Name[(2S)-butan-2-yl]-[3-(4-iodophenoxy)propyl]azanium
PubChem CID2181983
Molecular FormulaC13H21INO+
Molecular Weight334.22 g/mol
Exact Mass334.07
IUPAC Name[(2S)-butan-2-yl]-[3-(4-iodophenoxy)propyl]azanium
SMILESCC[C@H](C)[NH2+]CCCOc1ccc(I)cc1
InChIInChI=1S/C13H20INO/c1-3-11(2)15-9-4-10-16-13-7-5-12(14)6-8-13/h5-8,11,15H,3-4,9-10H2,1-2H3/p+1/t11-/m0/s1
InChIKeyBKVYERZQSONOTC-NSHDSACASA-O
XLogP2.42
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-butan-2-yl]-[2-(4-fluorophenoxy)ethyl]azanium
CID 2182576
[(2S)-butan-2-yl]-[3-(3-ethylphenoxy)propyl]azanium
CID 2184599
2-[2-(4-iodophenoxy)ethoxy]ethyl-propan-2-ylazanium
CID 2280733
[(2R)-butan-2-yl]-[2-(4-nitrophenoxy)ethyl]azanium
CID 2182560
1-iodo-4-(3-propan-2-ylsulfanylpropoxy)benzene
CID 2843535
1-(2-butoxyethoxy)-4-iodobenzene
CID 25259264
[(2S)-butan-2-yl]-[2-[2-(4-methoxycarbonylphenoxy)ethoxy]ethyl]azanium
CID 2184785
1-iodo-4-(5-propan-2-ylsulfanylpentoxy)benzene
CID 2843459
(1R)-1-[2-[2-[2-(4-iodophenoxy)ethoxy]ethoxy]ethoxy]ethanamine
CID 155251107
1-(4-chlorobutoxy)-4-iodobenzene
CID 58186898
1-iodo-4-(3-phenoxypropoxy)benzene
CID 60665273
1-iodo-4-[2-(3-methylbutoxy)ethoxy]benzene
CID 63530619

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl]-[3-(4-iodophenoxy)propyl]azanium?
The IUPAC name of [(2S)-butan-2-yl]-[3-(4-iodophenoxy)propyl]azanium (CID 2181983) is [(2S)-butan-2-yl]-[3-(4-iodophenoxy)propyl]azanium.
What is the SMILES notation for [(2S)-butan-2-yl]-[3-(4-iodophenoxy)propyl]azanium?
The canonical SMILES for [(2S)-butan-2-yl]-[3-(4-iodophenoxy)propyl]azanium is CC[C@H](C)[NH2+]CCCOc1ccc(I)cc1.
What is the InChIKey of [(2S)-butan-2-yl]-[3-(4-iodophenoxy)propyl]azanium?
The InChIKey is BKVYERZQSONOTC-NSHDSACASA-O. The full InChI is InChI=1S/C13H20INO/c1-3-11(2)15-9-4-10-16-13-7-5-12(14)6-8-13/h5-8,11,15H,3-4,9-10H2,1-2H3/p+1/t11-/m0/s1.
What are the key properties of [(2S)-butan-2-yl]-[3-(4-iodophenoxy)propyl]azanium?
[(2S)-butan-2-yl]-[3-(4-iodophenoxy)propyl]azanium has a molecular weight of 334.22 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl]-[3-(4-iodophenoxy)propyl]azanium is sourced from PubChem (CID 2181983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).