1-[(3-iodo-4,5-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride

C14H22ClIN2O2 — CID 120909766

IUPAC1-[(3-iodo-4,5-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride
SMILESCOc1cc(CN2CC(C)C(N)C2)cc(I)c1OC.Cl
InChIInChI=1S/C14H21IN2O2.ClH/c1-9-6-17(8-12(9)16)7-10-4-11(15)14(19-3)13(5-10)18-2;/h4-5,9,12H,6-8,16H2,1-3H3;1H
InChIKeyRWPOBFSWKGBYTI-UHFFFAOYSA-N
MW412.70 g/mol
LogP2.51
Rot. Bonds4

About 1-[(3-iodo-4,5-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride

1-[(3-iodo-4,5-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride (PubChem CID 120909766) has the molecular formula C14H22ClIN2O2 and a molecular weight of 412.70 g/mol. Its IUPAC name is 1-[(3-iodo-4,5-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name1-[(3-iodo-4,5-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride
PubChem CID120909766
Molecular FormulaC14H22ClIN2O2
Molecular Weight412.70 g/mol
Exact Mass412.04
IUPAC Name1-[(3-iodo-4,5-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride
SMILESCOc1cc(CN2CC(C)C(N)C2)cc(I)c1OC.Cl
InChIInChI=1S/C14H21IN2O2.ClH/c1-9-6-17(8-12(9)16)7-10-4-11(15)14(19-3)13(5-10)18-2;/h4-5,9,12H,6-8,16H2,1-3H3;1H
InChIKeyRWPOBFSWKGBYTI-UHFFFAOYSA-N
XLogP2.51
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.70
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride
CID 120909053
1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-methylpyrrolidin-3-amine
CID 120909190
5-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-methoxyphenol;hydrochloride
CID 120909606
1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-4-methylpyrrolidin-3-amine
CID 120909204
(2S,6S)-2,6-dimethyl-4-[(3,4,5-trimethoxyphenyl)methyl]morpholine
CID 755065
1-[(3-bromo-2-methoxyphenyl)methyl]-4-methylpyrrolidin-3-amine
CID 120909295
1-[(2-methoxyphenyl)methyl]-4-methylpyrrolidin-3-amine
CID 103575175
1-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-methylpyrrolidin-3-amine;hydrochloride
CID 120909144
1-[(2-bromo-4,6-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-amine
CID 120909277
1-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride
CID 120908867
4-methyl-1-[(2,4,5-trimethylphenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120909872
5-(fluoromethyl)-1-iodo-2,3-dimethoxybenzene
CID 118818993

Frequently Asked Questions

What is the IUPAC name of 1-[(3-iodo-4,5-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of 1-[(3-iodo-4,5-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride (CID 120909766) is 1-[(3-iodo-4,5-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for 1-[(3-iodo-4,5-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for 1-[(3-iodo-4,5-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride is COc1cc(CN2CC(C)C(N)C2)cc(I)c1OC.Cl.
What is the InChIKey of 1-[(3-iodo-4,5-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride?
The InChIKey is RWPOBFSWKGBYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21IN2O2.ClH/c1-9-6-17(8-12(9)16)7-10-4-11(15)14(19-3)13(5-10)18-2;/h4-5,9,12H,6-8,16H2,1-3H3;1H.
What are the key properties of 1-[(3-iodo-4,5-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride?
1-[(3-iodo-4,5-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride has a molecular weight of 412.70 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-iodo-4,5-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120909766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).