1-benzyl-N-[2-(2-iodo-5-methoxyphenyl)ethyl]pyrrolidin-3-amine

C20H25IN2O — CID 68999578

IUPAC1-benzyl-N-[2-(2-iodo-5-methoxyphenyl)ethyl]pyrrolidin-3-amine
SMILESCOc1ccc(I)c(CCNC2CCN(Cc3ccccc3)C2)c1
InChIInChI=1S/C20H25IN2O/c1-24-19-7-8-20(21)17(13-19)9-11-22-18-10-12-23(15-18)14-16-5-3-2-4-6-16/h2-8,13,18,22H,9-12,14-15H2,1H3
InChIKeyMPCPOYNDCNVKLC-UHFFFAOYSA-N
MW436.34 g/mol
LogP3.71
Rot. Bonds7

About 1-benzyl-N-[2-(2-iodo-5-methoxyphenyl)ethyl]pyrrolidin-3-amine

1-benzyl-N-[2-(2-iodo-5-methoxyphenyl)ethyl]pyrrolidin-3-amine (PubChem CID 68999578) has the molecular formula C20H25IN2O and a molecular weight of 436.34 g/mol. Its IUPAC name is 1-benzyl-N-[2-(2-iodo-5-methoxyphenyl)ethyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-benzyl-N-[2-(2-iodo-5-methoxyphenyl)ethyl]pyrrolidin-3-amine
PubChem CID68999578
Molecular FormulaC20H25IN2O
Molecular Weight436.34 g/mol
Exact Mass436.10
IUPAC Name1-benzyl-N-[2-(2-iodo-5-methoxyphenyl)ethyl]pyrrolidin-3-amine
SMILESCOc1ccc(I)c(CCNC2CCN(Cc3ccccc3)C2)c1
InChIInChI=1S/C20H25IN2O/c1-24-19-7-8-20(21)17(13-19)9-11-22-18-10-12-23(15-18)14-16-5-3-2-4-6-16/h2-8,13,18,22H,9-12,14-15H2,1H3
InChIKeyMPCPOYNDCNVKLC-UHFFFAOYSA-N
XLogP3.71
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 53.71
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

1-[(3-methoxyphenyl)methyl]-N-(2-naphthalen-1-ylethyl)pyrrolidin-3-amine
CID 142707470
1-benzyl-N-[2-(2-methoxyphenyl)ethyl]piperidin-4-amine
CID 27267411
(3S)-1-[(4-methoxyphenyl)methyl]-N-[(4-phenylphenyl)methyl]pyrrolidin-3-amine
CID 142698472
N-(1-benzylpyrrolidin-3-yl)-2,5-dimethoxybenzamide
CID 18156341
1-[(3-methoxyphenyl)methyl]-N-methylpyrrolidin-3-amine
CID 61029194
1-benzyl-N-(3,3,3-trifluoropropyl)pyrrolidin-3-amine
CID 55025121
N-(1-benzylpyrrolidin-3-yl)-N',N'-dimethylethane-1,2-diamine
CID 43089230
1-benzyl-N-(2-cyclobutylethyl)pyrrolidin-3-amine
CID 115690185
1-benzyl-N-(2-methylsulfanylethyl)pyrrolidin-3-amine
CID 60694335
1-benzyl-N-(cyclobutylmethyl)pyrrolidin-3-amine
CID 43298230
N'-[(3S)-1-benzylpyrrolidin-3-yl]propane-1,3-diamine
CID 54251680
1-benzyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-phenylpiperidin-4-amine
CID 6488130

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[2-(2-iodo-5-methoxyphenyl)ethyl]pyrrolidin-3-amine?
The IUPAC name of 1-benzyl-N-[2-(2-iodo-5-methoxyphenyl)ethyl]pyrrolidin-3-amine (CID 68999578) is 1-benzyl-N-[2-(2-iodo-5-methoxyphenyl)ethyl]pyrrolidin-3-amine.
What is the SMILES notation for 1-benzyl-N-[2-(2-iodo-5-methoxyphenyl)ethyl]pyrrolidin-3-amine?
The canonical SMILES for 1-benzyl-N-[2-(2-iodo-5-methoxyphenyl)ethyl]pyrrolidin-3-amine is COc1ccc(I)c(CCNC2CCN(Cc3ccccc3)C2)c1.
What is the InChIKey of 1-benzyl-N-[2-(2-iodo-5-methoxyphenyl)ethyl]pyrrolidin-3-amine?
The InChIKey is MPCPOYNDCNVKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25IN2O/c1-24-19-7-8-20(21)17(13-19)9-11-22-18-10-12-23(15-18)14-16-5-3-2-4-6-16/h2-8,13,18,22H,9-12,14-15H2,1H3.
What are the key properties of 1-benzyl-N-[2-(2-iodo-5-methoxyphenyl)ethyl]pyrrolidin-3-amine?
1-benzyl-N-[2-(2-iodo-5-methoxyphenyl)ethyl]pyrrolidin-3-amine has a molecular weight of 436.34 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[2-(2-iodo-5-methoxyphenyl)ethyl]pyrrolidin-3-amine is sourced from PubChem (CID 68999578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).