N-[[4-(3-iodophenoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine

C18H22INO — CID 63552944

IUPACN-[[4-(3-iodophenoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine
SMILESCc1cc(CNCC(C)C)ccc1Oc1cccc(I)c1
InChIInChI=1S/C18H22INO/c1-13(2)11-20-12-15-7-8-18(14(3)9-15)21-17-6-4-5-16(19)10-17/h4-10,13,20H,11-12H2,1-3H3
InChIKeyIWVHHGUKHXYPEV-UHFFFAOYSA-N
MW395.28 g/mol
LogP5.14
Rot. Bonds6

About N-[[4-(3-iodophenoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine

N-[[4-(3-iodophenoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine (PubChem CID 63552944) has the molecular formula C18H22INO and a molecular weight of 395.28 g/mol. Its IUPAC name is N-[[4-(3-iodophenoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-(3-iodophenoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine
PubChem CID63552944
Molecular FormulaC18H22INO
Molecular Weight395.28 g/mol
Exact Mass395.07
IUPAC NameN-[[4-(3-iodophenoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine
SMILESCc1cc(CNCC(C)C)ccc1Oc1cccc(I)c1
InChIInChI=1S/C18H22INO/c1-13(2)11-20-12-15-7-8-18(14(3)9-15)21-17-6-4-5-16(19)10-17/h4-10,13,20H,11-12H2,1-3H3
InChIKeyIWVHHGUKHXYPEV-UHFFFAOYSA-N
XLogP5.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.28
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(4-fluorophenoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine
CID 63551446
N-[[3-fluoro-4-(4-iodophenoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63553316
N-[[3-fluoro-4-(3-iodophenoxy)phenyl]methyl]ethanamine
CID 43283689
N-methyl-1-[3-methyl-4-(3-propan-2-ylphenoxy)phenyl]methanamine
CID 63550870
N-[[5-(3-iodophenoxy)pyrazin-2-yl]methyl]-2-methylpropan-1-amine
CID 107381977
N-[[4-(3-chlorophenoxy)-3-methylphenyl]methyl]-2-methoxyethanamine
CID 63071176
N-[[4-(3-bromophenoxy)-3-methylphenyl]methyl]-2-methoxyethanamine
CID 63550513
N-[(3-chloro-4-pyridin-3-yloxyphenyl)methyl]-2-methylpropan-1-amine
CID 81155490
N-[(4-bromo-3-methylphenyl)methyl]-2-methylpropan-1-amine
CID 66472971
(2S)-N-[(4-methoxy-3-methylphenyl)methyl]-2,3-dimethylbutan-1-amine
CID 59084850
N-[(4-methoxy-3-methylphenyl)methyl]-2-methylbutan-1-amine
CID 62691785
N-[[4-(4-iodophenoxy)-2-methylphenyl]methyl]-2-methylpropan-1-amine
CID 63550899

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-iodophenoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[4-(3-iodophenoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine (CID 63552944) is N-[[4-(3-iodophenoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[4-(3-iodophenoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[4-(3-iodophenoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine is Cc1cc(CNCC(C)C)ccc1Oc1cccc(I)c1.
What is the InChIKey of N-[[4-(3-iodophenoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is IWVHHGUKHXYPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22INO/c1-13(2)11-20-12-15-7-8-18(14(3)9-15)21-17-6-4-5-16(19)10-17/h4-10,13,20H,11-12H2,1-3H3.
What are the key properties of N-[[4-(3-iodophenoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine?
N-[[4-(3-iodophenoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 395.28 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-iodophenoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63552944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).