2-[(4-iodophenyl)methyl]-3,3-dimethyl-N-propan-2-ylbutan-1-amine

C16H26IN — CID 83139224

IUPAC2-[(4-iodophenyl)methyl]-3,3-dimethyl-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCC(Cc1ccc(I)cc1)C(C)(C)C
InChIInChI=1S/C16H26IN/c1-12(2)18-11-14(16(3,4)5)10-13-6-8-15(17)9-7-13/h6-9,12,14,18H,10-11H2,1-5H3
InChIKeyJPIHXQLHGJGFFH-UHFFFAOYSA-N
MW359.30 g/mol
LogP4.49
Rot. Bonds5

About 2-[(4-iodophenyl)methyl]-3,3-dimethyl-N-propan-2-ylbutan-1-amine

2-[(4-iodophenyl)methyl]-3,3-dimethyl-N-propan-2-ylbutan-1-amine (PubChem CID 83139224) has the molecular formula C16H26IN and a molecular weight of 359.30 g/mol. Its IUPAC name is 2-[(4-iodophenyl)methyl]-3,3-dimethyl-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name2-[(4-iodophenyl)methyl]-3,3-dimethyl-N-propan-2-ylbutan-1-amine
PubChem CID83139224
Molecular FormulaC16H26IN
Molecular Weight359.30 g/mol
Exact Mass359.11
IUPAC Name2-[(4-iodophenyl)methyl]-3,3-dimethyl-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCC(Cc1ccc(I)cc1)C(C)(C)C
InChIInChI=1S/C16H26IN/c1-12(2)18-11-14(16(3,4)5)10-13-6-8-15(17)9-7-13/h6-9,12,14,18H,10-11H2,1-5H3
InChIKeyJPIHXQLHGJGFFH-UHFFFAOYSA-N
XLogP4.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-iodophenyl)methyl]-3-methyl-N-propan-2-ylbutan-1-amine
CID 65489905
N-[(4-iodophenyl)methyl]propan-2-amine
CID 65499360
4-(4-tert-butylphenyl)-2,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 81015179
1-(4-iodophenyl)-N,3,3-trimethylbutan-2-amine
CID 65478318
(2S)-1-(4-iodophenyl)-N-propan-2-ylpropan-2-amine
CID 6603875
2-[(5-bromo-2-pyridinyl)methyl]-3,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 113455860
2-tert-butyl-5-phenyl-N-propan-2-ylpentan-1-amine
CID 83138928
2-ethyl-2-[(4-iodophenyl)methyl]-N-propan-2-ylbutan-1-amine
CID 65491309
N-ethyl-2-[(4-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine
CID 83139010
3-(4-iodophenyl)-2-methyl-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 114899378
2-[(2-fluoro-3-methoxyphenyl)methyl]-3,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 104794746
1-[4-(2-methylpropyl)phenyl]-2-(propan-2-ylamino)ethanol
CID 60903668

Frequently Asked Questions

What is the IUPAC name of 2-[(4-iodophenyl)methyl]-3,3-dimethyl-N-propan-2-ylbutan-1-amine?
The IUPAC name of 2-[(4-iodophenyl)methyl]-3,3-dimethyl-N-propan-2-ylbutan-1-amine (CID 83139224) is 2-[(4-iodophenyl)methyl]-3,3-dimethyl-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 2-[(4-iodophenyl)methyl]-3,3-dimethyl-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 2-[(4-iodophenyl)methyl]-3,3-dimethyl-N-propan-2-ylbutan-1-amine is CC(C)NCC(Cc1ccc(I)cc1)C(C)(C)C.
What is the InChIKey of 2-[(4-iodophenyl)methyl]-3,3-dimethyl-N-propan-2-ylbutan-1-amine?
The InChIKey is JPIHXQLHGJGFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26IN/c1-12(2)18-11-14(16(3,4)5)10-13-6-8-15(17)9-7-13/h6-9,12,14,18H,10-11H2,1-5H3.
What are the key properties of 2-[(4-iodophenyl)methyl]-3,3-dimethyl-N-propan-2-ylbutan-1-amine?
2-[(4-iodophenyl)methyl]-3,3-dimethyl-N-propan-2-ylbutan-1-amine has a molecular weight of 359.30 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-iodophenyl)methyl]-3,3-dimethyl-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 83139224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).