1-iodo-3-methyl-N-(2-phenoxyethyl)butan-2-amine

C13H20INO — CID 107859490

IUPAC1-iodo-3-methyl-N-(2-phenoxyethyl)butan-2-amine
SMILESCC(C)C(CI)NCCOc1ccccc1
InChIInChI=1S/C13H20INO/c1-11(2)13(10-14)15-8-9-16-12-6-4-3-5-7-12/h3-7,11,13,15H,8-10H2,1-2H3
InChIKeyDSENDXQUPBLHCK-UHFFFAOYSA-N
MW333.21 g/mol
LogP3.11
Rot. Bonds7

About 1-iodo-3-methyl-N-(2-phenoxyethyl)butan-2-amine

1-iodo-3-methyl-N-(2-phenoxyethyl)butan-2-amine (PubChem CID 107859490) has the molecular formula C13H20INO and a molecular weight of 333.21 g/mol. Its IUPAC name is 1-iodo-3-methyl-N-(2-phenoxyethyl)butan-2-amine.

Molecular Properties

Compound Name1-iodo-3-methyl-N-(2-phenoxyethyl)butan-2-amine
PubChem CID107859490
Molecular FormulaC13H20INO
Molecular Weight333.21 g/mol
Exact Mass333.06
IUPAC Name1-iodo-3-methyl-N-(2-phenoxyethyl)butan-2-amine
SMILESCC(C)C(CI)NCCOc1ccccc1
InChIInChI=1S/C13H20INO/c1-11(2)13(10-14)15-8-9-16-12-6-4-3-5-7-12/h3-7,11,13,15H,8-10H2,1-2H3
InChIKeyDSENDXQUPBLHCK-UHFFFAOYSA-N
XLogP3.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-N-[2-(4-methoxyphenoxy)ethyl]-3-methylbutan-2-amine
CID 107859425
4-methyl-3-(2-phenoxyethylamino)pentan-1-ol
CID 104696106
2,4-dimethyl-N-(3-phenoxypropyl)pentan-3-amine
CID 112743218
1,1-difluoro-N-(2-phenoxyethyl)propan-2-amine
CID 102869382
(1S)-1-(furan-2-yl)-N-(2-phenoxyethyl)ethanamine
CID 81400353
3-methyl-N-[2-(4-phenylphenoxy)ethyl]butan-2-amine
CID 63517055
2,3-dimethyl-N-(2-phenoxyethyl)butan-1-amine
CID 64571109
2-methyl-3-(2-phenoxyethylamino)butanoic acid
CID 79391971
(1S)-1-(4-methylphenyl)-N-(2-phenoxyethyl)ethanamine
CID 81357239
N-[2-(4-phenoxyphenoxy)ethyl]butan-2-amine
CID 63504622
2-methyl-N-[2-(3-methylphenoxy)ethyl]pentan-3-amine
CID 55013093
2-methyl-N-(2-pyridin-3-yloxyethyl)pentan-3-amine
CID 115720180

Frequently Asked Questions

What is the IUPAC name of 1-iodo-3-methyl-N-(2-phenoxyethyl)butan-2-amine?
The IUPAC name of 1-iodo-3-methyl-N-(2-phenoxyethyl)butan-2-amine (CID 107859490) is 1-iodo-3-methyl-N-(2-phenoxyethyl)butan-2-amine.
What is the SMILES notation for 1-iodo-3-methyl-N-(2-phenoxyethyl)butan-2-amine?
The canonical SMILES for 1-iodo-3-methyl-N-(2-phenoxyethyl)butan-2-amine is CC(C)C(CI)NCCOc1ccccc1.
What is the InChIKey of 1-iodo-3-methyl-N-(2-phenoxyethyl)butan-2-amine?
The InChIKey is DSENDXQUPBLHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20INO/c1-11(2)13(10-14)15-8-9-16-12-6-4-3-5-7-12/h3-7,11,13,15H,8-10H2,1-2H3.
What are the key properties of 1-iodo-3-methyl-N-(2-phenoxyethyl)butan-2-amine?
1-iodo-3-methyl-N-(2-phenoxyethyl)butan-2-amine has a molecular weight of 333.21 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-methyl-N-(2-phenoxyethyl)butan-2-amine is sourced from PubChem (CID 107859490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).