N-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]cyclopropanamine

C18H20INO2 — CID 176508013

IUPACN-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]cyclopropanamine
SMILESCOc1cc(CNC2CC2)cc(I)c1OCc1ccccc1
InChIInChI=1S/C18H20INO2/c1-21-17-10-14(11-20-15-7-8-15)9-16(19)18(17)22-12-13-5-3-2-4-6-13/h2-6,9-10,15,20H,7-8,11-12H2,1H3
InChIKeyPDLWLLCNNLKHNQ-UHFFFAOYSA-N
MW409.27 g/mol
LogP4.13
Rot. Bonds7

About N-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]cyclopropanamine

N-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]cyclopropanamine (PubChem CID 176508013) has the molecular formula C18H20INO2 and a molecular weight of 409.27 g/mol. Its IUPAC name is N-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]cyclopropanamine
PubChem CID176508013
Molecular FormulaC18H20INO2
Molecular Weight409.27 g/mol
Exact Mass409.05
IUPAC NameN-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]cyclopropanamine
SMILESCOc1cc(CNC2CC2)cc(I)c1OCc1ccccc1
InChIInChI=1S/C18H20INO2/c1-21-17-10-14(11-20-15-7-8-15)9-16(19)18(17)22-12-13-5-3-2-4-6-13/h2-6,9-10,15,20H,7-8,11-12H2,1H3
InChIKeyPDLWLLCNNLKHNQ-UHFFFAOYSA-N
XLogP4.13
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.27
LogP ≤ 54.13
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

N-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]oxan-3-amine
CID 119124540
1-benzyl-N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine
CID 17159161
1-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpiperidine
CID 176508041
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]cycloheptanamine;hydrochloride
CID 17158349
N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]cyclohexanamine
CID 17156891
4-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509612
methyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate
CID 91689901
1-iodo-4,5-dimethoxy-3-methyl-2-phenylmethoxybenzene
CID 11143485
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine;hydrochloride
CID 17295387
N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]cyclohexanamine
CID 35698068
N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]cycloheptanamine
CID 35698685
3-iodo-5-methoxy-N-methyl-4-phenylmethoxybenzamide
CID 2222138

Frequently Asked Questions

What is the IUPAC name of N-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]cyclopropanamine?
The IUPAC name of N-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]cyclopropanamine (CID 176508013) is N-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]cyclopropanamine.
What is the SMILES notation for N-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]cyclopropanamine?
The canonical SMILES for N-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]cyclopropanamine is COc1cc(CNC2CC2)cc(I)c1OCc1ccccc1.
What is the InChIKey of N-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]cyclopropanamine?
The InChIKey is PDLWLLCNNLKHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20INO2/c1-21-17-10-14(11-20-15-7-8-15)9-16(19)18(17)22-12-13-5-3-2-4-6-13/h2-6,9-10,15,20H,7-8,11-12H2,1H3.
What are the key properties of N-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]cyclopropanamine?
N-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]cyclopropanamine has a molecular weight of 409.27 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]cyclopropanamine is sourced from PubChem (CID 176508013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).