1-(1,4-dioxan-2-yl)-N-[(4-iodophenyl)methyl]methanamine

C12H16INO2 — CID 65477569

IUPAC1-(1,4-dioxan-2-yl)-N-[(4-iodophenyl)methyl]methanamine
SMILESIc1ccc(CNCC2COCCO2)cc1
InChIInChI=1S/C12H16INO2/c13-11-3-1-10(2-4-11)7-14-8-12-9-15-5-6-16-12/h1-4,12,14H,5-9H2
InChIKeyYKDQZYVJWJSFFZ-UHFFFAOYSA-N
MW333.17 g/mol
LogP1.80
Rot. Bonds4

About 1-(1,4-dioxan-2-yl)-N-[(4-iodophenyl)methyl]methanamine

1-(1,4-dioxan-2-yl)-N-[(4-iodophenyl)methyl]methanamine (PubChem CID 65477569) has the molecular formula C12H16INO2 and a molecular weight of 333.17 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-yl)-N-[(4-iodophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,4-dioxan-2-yl)-N-[(4-iodophenyl)methyl]methanamine
PubChem CID65477569
Molecular FormulaC12H16INO2
Molecular Weight333.17 g/mol
Exact Mass333.02
IUPAC Name1-(1,4-dioxan-2-yl)-N-[(4-iodophenyl)methyl]methanamine
SMILESIc1ccc(CNCC2COCCO2)cc1
InChIInChI=1S/C12H16INO2/c13-11-3-1-10(2-4-11)7-14-8-12-9-15-5-6-16-12/h1-4,12,14H,5-9H2
InChIKeyYKDQZYVJWJSFFZ-UHFFFAOYSA-N
XLogP1.80
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 51.80
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

4-[(1,4-dioxan-2-ylmethylamino)methyl]-N,N-dimethylaniline
CID 54893581
N-[(3,4-dichlorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 54893724
1-(1,4-dioxan-2-yl)-N-(1H-pyrrol-3-ylmethyl)methanamine
CID 66408972
2-bromo-4-[(1,4-dioxan-2-ylmethylamino)methyl]phenol
CID 60962286
N-[(3-chlorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 60961630
3-[(1,4-dioxan-2-ylmethylamino)methyl]benzonitrile
CID 54893348
N-[(2,3-difluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 61024974
1-(1,4-dioxan-2-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine
CID 63002116
N-[(5-bromo-3-pyridinyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 104796776
4-[(1,4-dioxan-2-ylmethylamino)methyl]-2-methoxybenzonitrile
CID 106787175
4-[(1,4-dioxan-2-ylmethylamino)methyl]-2,6-dimethoxyphenol
CID 60962285
1-(1,4-dioxan-2-yl)-N-(pyridin-2-ylmethyl)methanamine
CID 60960687

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-yl)-N-[(4-iodophenyl)methyl]methanamine?
The IUPAC name of 1-(1,4-dioxan-2-yl)-N-[(4-iodophenyl)methyl]methanamine (CID 65477569) is 1-(1,4-dioxan-2-yl)-N-[(4-iodophenyl)methyl]methanamine.
What is the SMILES notation for 1-(1,4-dioxan-2-yl)-N-[(4-iodophenyl)methyl]methanamine?
The canonical SMILES for 1-(1,4-dioxan-2-yl)-N-[(4-iodophenyl)methyl]methanamine is Ic1ccc(CNCC2COCCO2)cc1.
What is the InChIKey of 1-(1,4-dioxan-2-yl)-N-[(4-iodophenyl)methyl]methanamine?
The InChIKey is YKDQZYVJWJSFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16INO2/c13-11-3-1-10(2-4-11)7-14-8-12-9-15-5-6-16-12/h1-4,12,14H,5-9H2.
What are the key properties of 1-(1,4-dioxan-2-yl)-N-[(4-iodophenyl)methyl]methanamine?
1-(1,4-dioxan-2-yl)-N-[(4-iodophenyl)methyl]methanamine has a molecular weight of 333.17 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-yl)-N-[(4-iodophenyl)methyl]methanamine is sourced from PubChem (CID 65477569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).