1-imidazol-1-yl-N-[1-(4-iodophenyl)ethyl]-3,3-dimethylbutan-2-amine

C17H24IN3 — CID 43791898

IUPAC1-imidazol-1-yl-N-[1-(4-iodophenyl)ethyl]-3,3-dimethylbutan-2-amine
SMILESCC(NC(Cn1ccnc1)C(C)(C)C)c1ccc(I)cc1
InChIInChI=1S/C17H24IN3/c1-13(14-5-7-15(18)8-6-14)20-16(17(2,3)4)11-21-10-9-19-12-21/h5-10,12-13,16,20H,11H2,1-4H3
InChIKeyYRHTVWWTLPYTRY-UHFFFAOYSA-N
MW397.30 g/mol
LogP4.25
Rot. Bonds5

About 1-imidazol-1-yl-N-[1-(4-iodophenyl)ethyl]-3,3-dimethylbutan-2-amine

1-imidazol-1-yl-N-[1-(4-iodophenyl)ethyl]-3,3-dimethylbutan-2-amine (PubChem CID 43791898) has the molecular formula C17H24IN3 and a molecular weight of 397.30 g/mol. Its IUPAC name is 1-imidazol-1-yl-N-[1-(4-iodophenyl)ethyl]-3,3-dimethylbutan-2-amine.

Molecular Properties

Compound Name1-imidazol-1-yl-N-[1-(4-iodophenyl)ethyl]-3,3-dimethylbutan-2-amine
PubChem CID43791898
Molecular FormulaC17H24IN3
Molecular Weight397.30 g/mol
Exact Mass397.10
IUPAC Name1-imidazol-1-yl-N-[1-(4-iodophenyl)ethyl]-3,3-dimethylbutan-2-amine
SMILESCC(NC(Cn1ccnc1)C(C)(C)C)c1ccc(I)cc1
InChIInChI=1S/C17H24IN3/c1-13(14-5-7-15(18)8-6-14)20-16(17(2,3)4)11-21-10-9-19-12-21/h5-10,12-13,16,20H,11H2,1-4H3
InChIKeyYRHTVWWTLPYTRY-UHFFFAOYSA-N
XLogP4.25
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-tert-butylphenyl)ethyl]-1-imidazol-1-ylpropan-2-amine
CID 43749787
3-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)amino]-2-methylbutan-2-ol
CID 65337512
1-imidazol-1-yl-N-[1-(4-propan-2-ylphenyl)ethyl]propan-2-amine
CID 43749714
1-imidazol-1-yl-3,3-dimethyl-N-(3-methylpentan-2-yl)butan-2-amine
CID 43749439
N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-5-methylhexan-2-amine
CID 43749519
4-[1-(1-imidazol-1-ylpropan-2-ylamino)ethyl]phenol
CID 43749727
1-imidazol-1-yl-N-(1-phenylethyl)propan-2-amine
CID 43749763
methyl 2-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)amino]propanoate
CID 66173138
N'-tert-butyl-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)ethane-1,2-diamine
CID 107445275
1-imidazol-1-yl-3,3-dimethyl-N-propylbutan-2-amine
CID 43749580
N-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-2,3-dihydro-1H-inden-2-amine
CID 93276734
tert-butyl N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)carbamate
CID 65142849

Frequently Asked Questions

What is the IUPAC name of 1-imidazol-1-yl-N-[1-(4-iodophenyl)ethyl]-3,3-dimethylbutan-2-amine?
The IUPAC name of 1-imidazol-1-yl-N-[1-(4-iodophenyl)ethyl]-3,3-dimethylbutan-2-amine (CID 43791898) is 1-imidazol-1-yl-N-[1-(4-iodophenyl)ethyl]-3,3-dimethylbutan-2-amine.
What is the SMILES notation for 1-imidazol-1-yl-N-[1-(4-iodophenyl)ethyl]-3,3-dimethylbutan-2-amine?
The canonical SMILES for 1-imidazol-1-yl-N-[1-(4-iodophenyl)ethyl]-3,3-dimethylbutan-2-amine is CC(NC(Cn1ccnc1)C(C)(C)C)c1ccc(I)cc1.
What is the InChIKey of 1-imidazol-1-yl-N-[1-(4-iodophenyl)ethyl]-3,3-dimethylbutan-2-amine?
The InChIKey is YRHTVWWTLPYTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24IN3/c1-13(14-5-7-15(18)8-6-14)20-16(17(2,3)4)11-21-10-9-19-12-21/h5-10,12-13,16,20H,11H2,1-4H3.
What are the key properties of 1-imidazol-1-yl-N-[1-(4-iodophenyl)ethyl]-3,3-dimethylbutan-2-amine?
1-imidazol-1-yl-N-[1-(4-iodophenyl)ethyl]-3,3-dimethylbutan-2-amine has a molecular weight of 397.30 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imidazol-1-yl-N-[1-(4-iodophenyl)ethyl]-3,3-dimethylbutan-2-amine is sourced from PubChem (CID 43791898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).