[(3R,4R)-1-[(4-iodophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride

C18H22ClIN2 — CID 120759007

IUPAC[(3R,4R)-1-[(4-iodophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCl.NC[C@@H]1CN(Cc2ccc(I)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H21IN2.ClH/c19-17-8-6-14(7-9-17)11-21-12-16(10-20)18(13-21)15-4-2-1-3-5-15;/h1-9,16,18H,10-13,20H2;1H/t16-,18+;/m1./s1
InChIKeyMDYOIWSDRXRWMG-CLRXKPRGSA-N
MW428.75 g/mol
LogP3.89
Rot. Bonds4

About [(3R,4R)-1-[(4-iodophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride

[(3R,4R)-1-[(4-iodophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120759007) has the molecular formula C18H22ClIN2 and a molecular weight of 428.75 g/mol. Its IUPAC name is [(3R,4R)-1-[(4-iodophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-1-[(4-iodophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120759007
Molecular FormulaC18H22ClIN2
Molecular Weight428.75 g/mol
Exact Mass428.05
IUPAC Name[(3R,4R)-1-[(4-iodophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCl.NC[C@@H]1CN(Cc2ccc(I)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H21IN2.ClH/c19-17-8-6-14(7-9-17)11-21-12-16(10-20)18(13-21)15-4-2-1-3-5-15;/h1-9,16,18H,10-13,20H2;1H/t16-,18+;/m1./s1
InChIKeyMDYOIWSDRXRWMG-CLRXKPRGSA-N
XLogP3.89
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.75
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R)-1-[(4-bromophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120760026
[(3R,4R)-1-[[4-(difluoromethyl)phenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120846619
[(3R,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759157
[(3R,4R)-1-(naphthalen-2-ylmethyl)-4-phenylpyrrolidin-3-yl]methanamine
CID 120759943
[(3S,4S)-4-[3-(aminomethyl)phenyl]-1-benzylpyrrolidin-3-yl]methanamine
CID 10108566
[(3R,4R)-1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120769414
[(3R,4R)-1-[(3-bromophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120769822
[(3R,4R)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120769264
[(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methanamine
CID 67233832
[(3R,4R)-4-phenyl-1-(2-phenylethyl)pyrrolidin-3-yl]methanamine
CID 120759911
1-benzyl-3,4-diphenylpyrrolidine
CID 5136126
5-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]-N-ethyl-N-methylpyridin-2-amine;hydrochloride
CID 120846718

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[(4-iodophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [(3R,4R)-1-[(4-iodophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120759007) is [(3R,4R)-1-[(4-iodophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [(3R,4R)-1-[(4-iodophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [(3R,4R)-1-[(4-iodophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride is Cl.NC[C@@H]1CN(Cc2ccc(I)cc2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3R,4R)-1-[(4-iodophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is MDYOIWSDRXRWMG-CLRXKPRGSA-N. The full InChI is InChI=1S/C18H21IN2.ClH/c19-17-8-6-14(7-9-17)11-21-12-16(10-20)18(13-21)15-4-2-1-3-5-15;/h1-9,16,18H,10-13,20H2;1H/t16-,18+;/m1./s1.
What are the key properties of [(3R,4R)-1-[(4-iodophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
[(3R,4R)-1-[(4-iodophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 428.75 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[(4-iodophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120759007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).