(1R)-1-(1-ethylimidazol-2-yl)-1-(4-iodophenyl)-N-[[(3R)-oxolan-3-yl]methyl]methanamine

C17H22IN3O — CID 97252413

IUPAC(1R)-1-(1-ethylimidazol-2-yl)-1-(4-iodophenyl)-N-[[(3R)-oxolan-3-yl]methyl]methanamine
SMILESCCn1ccnc1[C@H](NC[C@H]1CCOC1)c1ccc(I)cc1
InChIInChI=1S/C17H22IN3O/c1-2-21-9-8-19-17(21)16(14-3-5-15(18)6-4-14)20-11-13-7-10-22-12-13/h3-6,8-9,13,16,20H,2,7,10-12H2,1H3/t13-,16-/m1/s1
InChIKeyMMYRFVCGRLJOSE-CZUORRHYSA-N
MW411.29 g/mol
LogP3.22
Rot. Bonds6

About (1R)-1-(1-ethylimidazol-2-yl)-1-(4-iodophenyl)-N-[[(3R)-oxolan-3-yl]methyl]methanamine

(1R)-1-(1-ethylimidazol-2-yl)-1-(4-iodophenyl)-N-[[(3R)-oxolan-3-yl]methyl]methanamine (PubChem CID 97252413) has the molecular formula C17H22IN3O and a molecular weight of 411.29 g/mol. Its IUPAC name is (1R)-1-(1-ethylimidazol-2-yl)-1-(4-iodophenyl)-N-[[(3R)-oxolan-3-yl]methyl]methanamine.

Molecular Properties

Compound Name(1R)-1-(1-ethylimidazol-2-yl)-1-(4-iodophenyl)-N-[[(3R)-oxolan-3-yl]methyl]methanamine
PubChem CID97252413
Molecular FormulaC17H22IN3O
Molecular Weight411.29 g/mol
Exact Mass411.08
IUPAC Name(1R)-1-(1-ethylimidazol-2-yl)-1-(4-iodophenyl)-N-[[(3R)-oxolan-3-yl]methyl]methanamine
SMILESCCn1ccnc1[C@H](NC[C@H]1CCOC1)c1ccc(I)cc1
InChIInChI=1S/C17H22IN3O/c1-2-21-9-8-19-17(21)16(14-3-5-15(18)6-4-14)20-11-13-7-10-22-12-13/h3-6,8-9,13,16,20H,2,7,10-12H2,1H3/t13-,16-/m1/s1
InChIKeyMMYRFVCGRLJOSE-CZUORRHYSA-N
XLogP3.22
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.29
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1-ethylimidazol-2-yl)-2-(oxolan-3-yl)ethanol
CID 103986534
(1R)-N-(oxolan-3-ylmethyl)-1-pyridin-4-ylethanamine
CID 81406305
1-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[[(3S)-oxolan-3-yl]methyl]urea
CID 95127820
4-[ethylamino-(1-ethylimidazol-2-yl)methyl]-N,N-dimethylaniline
CID 105149884
1-(6-chloro-3-pyridinyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 115776721
1-(1-ethylimidazol-2-yl)-2-(oxolan-3-yl)ethanone
CID 103986228
1-(4-chlorophenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 43202343
1-(4-chlorophenyl)-1-(1-ethylimidazol-2-yl)-N-methylmethanamine
CID 61316350
N-(oxolan-3-ylmethyl)-1-(4-propylphenyl)ethanamine
CID 54931937
N-[(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]oxan-3-amine
CID 128981950
1-methyl-N-(oxolan-3-ylmethyl)imidazol-2-amine
CID 62133287
N-(oxolan-3-ylmethyl)-1-phenylpropan-1-amine
CID 60920561

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(1-ethylimidazol-2-yl)-1-(4-iodophenyl)-N-[[(3R)-oxolan-3-yl]methyl]methanamine?
The IUPAC name of (1R)-1-(1-ethylimidazol-2-yl)-1-(4-iodophenyl)-N-[[(3R)-oxolan-3-yl]methyl]methanamine (CID 97252413) is (1R)-1-(1-ethylimidazol-2-yl)-1-(4-iodophenyl)-N-[[(3R)-oxolan-3-yl]methyl]methanamine.
What is the SMILES notation for (1R)-1-(1-ethylimidazol-2-yl)-1-(4-iodophenyl)-N-[[(3R)-oxolan-3-yl]methyl]methanamine?
The canonical SMILES for (1R)-1-(1-ethylimidazol-2-yl)-1-(4-iodophenyl)-N-[[(3R)-oxolan-3-yl]methyl]methanamine is CCn1ccnc1[C@H](NC[C@H]1CCOC1)c1ccc(I)cc1.
What is the InChIKey of (1R)-1-(1-ethylimidazol-2-yl)-1-(4-iodophenyl)-N-[[(3R)-oxolan-3-yl]methyl]methanamine?
The InChIKey is MMYRFVCGRLJOSE-CZUORRHYSA-N. The full InChI is InChI=1S/C17H22IN3O/c1-2-21-9-8-19-17(21)16(14-3-5-15(18)6-4-14)20-11-13-7-10-22-12-13/h3-6,8-9,13,16,20H,2,7,10-12H2,1H3/t13-,16-/m1/s1.
What are the key properties of (1R)-1-(1-ethylimidazol-2-yl)-1-(4-iodophenyl)-N-[[(3R)-oxolan-3-yl]methyl]methanamine?
(1R)-1-(1-ethylimidazol-2-yl)-1-(4-iodophenyl)-N-[[(3R)-oxolan-3-yl]methyl]methanamine has a molecular weight of 411.29 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(1-ethylimidazol-2-yl)-1-(4-iodophenyl)-N-[[(3R)-oxolan-3-yl]methyl]methanamine is sourced from PubChem (CID 97252413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).