1-[(3,4-dimethoxyphenyl)methyl]-N-iodocyclopropan-1-amine

C12H16INO2 — CID 143235637

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-N-iodocyclopropan-1-amine
SMILESCOc1ccc(CC2(NI)CC2)cc1OC
InChIInChI=1S/C12H16INO2/c1-15-10-4-3-9(7-11(10)16-2)8-12(14-13)5-6-12/h3-4,7,14H,5-6,8H2,1-2H3
InChIKeyUKUVTXNOVLJCCD-UHFFFAOYSA-N
MW333.17 g/mol
LogP2.72
Rot. Bonds5

About 1-[(3,4-dimethoxyphenyl)methyl]-N-iodocyclopropan-1-amine

1-[(3,4-dimethoxyphenyl)methyl]-N-iodocyclopropan-1-amine (PubChem CID 143235637) has the molecular formula C12H16INO2 and a molecular weight of 333.17 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-N-iodocyclopropan-1-amine.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-N-iodocyclopropan-1-amine
PubChem CID143235637
Molecular FormulaC12H16INO2
Molecular Weight333.17 g/mol
Exact Mass333.02
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-N-iodocyclopropan-1-amine
SMILESCOc1ccc(CC2(NI)CC2)cc1OC
InChIInChI=1S/C12H16INO2/c1-15-10-4-3-9(7-11(10)16-2)8-12(14-13)5-6-12/h3-4,7,14H,5-6,8H2,1-2H3
InChIKeyUKUVTXNOVLJCCD-UHFFFAOYSA-N
XLogP2.72
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(3,4-dimethoxyphenyl)methyl]cyclobutyl]formamide
CID 135313535
1-[(3,4-dimethoxyphenyl)methyl]cyclobutane-1-carboxylic acid
CID 79424763
[1-[(3,4-dimethoxyphenyl)methylamino]cyclobutyl]methanol
CID 115733291
1-[[(3,4-dimethoxyphenyl)methylamino]methyl]-N,N-dimethylcyclopentan-1-amine
CID 78912471
N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(3,4-dimethoxyphenyl)methanamine
CID 113313423
1-[(3-cyclobutyloxy-4-methoxyphenyl)methyl]cyclopropan-1-ol
CID 117374029
1-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 65466544
1-[(3,4-dimethoxyphenyl)methylamino]cyclopentane-1-carbonitrile
CID 28702708
1-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62097486
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
1,2-dimethoxy-4-(methylsulfanylmethyl)benzene
CID 12637716
1,2-dimethoxy-4-propylbenzene;methane
CID 159623020

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-N-iodocyclopropan-1-amine?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-N-iodocyclopropan-1-amine (CID 143235637) is 1-[(3,4-dimethoxyphenyl)methyl]-N-iodocyclopropan-1-amine.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-N-iodocyclopropan-1-amine?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-N-iodocyclopropan-1-amine is COc1ccc(CC2(NI)CC2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-N-iodocyclopropan-1-amine?
The InChIKey is UKUVTXNOVLJCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16INO2/c1-15-10-4-3-9(7-11(10)16-2)8-12(14-13)5-6-12/h3-4,7,14H,5-6,8H2,1-2H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-N-iodocyclopropan-1-amine?
1-[(3,4-dimethoxyphenyl)methyl]-N-iodocyclopropan-1-amine has a molecular weight of 333.17 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-N-iodocyclopropan-1-amine is sourced from PubChem (CID 143235637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).