N-[(3-iodophenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-en-1-amine

C21H24INO — CID 23995556

IUPACN-[(3-iodophenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-en-1-amine
SMILESIc1cccc(CN(CC=Cc2ccccc2)CC2CCCO2)c1
InChIInChI=1S/C21H24INO/c22-20-11-4-9-19(15-20)16-23(17-21-12-6-14-24-21)13-5-10-18-7-2-1-3-8-18/h1-5,7-11,15,21H,6,12-14,16-17H2
InChIKeyYWHHCQDTULHHRM-UHFFFAOYSA-N
MW433.33 g/mol
LogP4.99
Rot. Bonds7

About N-[(3-iodophenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-en-1-amine

N-[(3-iodophenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-en-1-amine (PubChem CID 23995556) has the molecular formula C21H24INO and a molecular weight of 433.33 g/mol. Its IUPAC name is N-[(3-iodophenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-en-1-amine.

Molecular Properties

Compound NameN-[(3-iodophenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-en-1-amine
PubChem CID23995556
Molecular FormulaC21H24INO
Molecular Weight433.33 g/mol
Exact Mass433.09
IUPAC NameN-[(3-iodophenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-en-1-amine
SMILESIc1cccc(CN(CC=Cc2ccccc2)CC2CCCO2)c1
InChIInChI=1S/C21H24INO/c22-20-11-4-9-19(15-20)16-23(17-21-12-6-14-24-21)13-5-10-18-7-2-1-3-8-18/h1-5,7-11,15,21H,6,12-14,16-17H2
InChIKeyYWHHCQDTULHHRM-UHFFFAOYSA-N
XLogP4.99
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[[(2R)-oxolan-2-yl]methyl]-3-phenyl-N-[(E)-3-phenylprop-2-enyl]prop-2-en-1-amine
CID 7323694
4-[[(3-iodophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzonitrile
CID 23961393
(E)-N-[(3-methyl-4-pyridinyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylprop-2-en-1-amine
CID 124749683
N-[(5-methylpyrazin-2-yl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-en-1-amine
CID 171139925
N-[(3-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-2-phenylethanamine
CID 60514059
N'-benzyl-N'-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 61014418
N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 60500846
N-benzyl-N-(oxolan-2-ylmethyl)-1-piperidin-4-ylmethanamine;hydrochloride
CID 119930857
N-[(3-bromophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine
CID 47646761
3-[[cyclobutylmethyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid
CID 122560301
2-methyl-1-[(3-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]but-3-en-2-ol
CID 24714217
3-[[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]methyl]phenol
CID 43818588

Frequently Asked Questions

What is the IUPAC name of N-[(3-iodophenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-en-1-amine?
The IUPAC name of N-[(3-iodophenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-en-1-amine (CID 23995556) is N-[(3-iodophenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-en-1-amine.
What is the SMILES notation for N-[(3-iodophenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-en-1-amine?
The canonical SMILES for N-[(3-iodophenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-en-1-amine is Ic1cccc(CN(CC=Cc2ccccc2)CC2CCCO2)c1.
What is the InChIKey of N-[(3-iodophenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-en-1-amine?
The InChIKey is YWHHCQDTULHHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24INO/c22-20-11-4-9-19(15-20)16-23(17-21-12-6-14-24-21)13-5-10-18-7-2-1-3-8-18/h1-5,7-11,15,21H,6,12-14,16-17H2.
What are the key properties of N-[(3-iodophenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-en-1-amine?
N-[(3-iodophenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-en-1-amine has a molecular weight of 433.33 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-iodophenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-en-1-amine is sourced from PubChem (CID 23995556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).