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

C16H23ClN4 — CID 120769175

IUPAC[(3R,4R)-1-[(3-methylimidazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCl.Cn1cncc1CN1C[C@@H](CN)[C@H](c2ccccc2)C1
InChIInChI=1S/C16H22N4.ClH/c1-19-12-18-8-15(19)10-20-9-14(7-17)16(11-20)13-5-3-2-4-6-13;/h2-6,8,12,14,16H,7,9-11,17H2,1H3;1H/t14-,16+;/m1./s1
InChIKeyHXQXWOUXUVAPQF-XMZRARIVSA-N
MW306.84 g/mol
LogP2.02
Rot. Bonds4

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

[(3R,4R)-1-[(3-methylimidazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120769175) has the molecular formula C16H23ClN4 and a molecular weight of 306.84 g/mol. Its IUPAC name is [(3R,4R)-1-[(3-methylimidazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-1-[(3-methylimidazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120769175
Molecular FormulaC16H23ClN4
Molecular Weight306.84 g/mol
Exact Mass306.16
IUPAC Name[(3R,4R)-1-[(3-methylimidazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCl.Cn1cncc1CN1C[C@@H](CN)[C@H](c2ccccc2)C1
InChIInChI=1S/C16H22N4.ClH/c1-19-12-18-8-15(19)10-20-9-14(7-17)16(11-20)13-5-3-2-4-6-13;/h2-6,8,12,14,16H,7,9-11,17H2,1H3;1H/t14-,16+;/m1./s1
InChIKeyHXQXWOUXUVAPQF-XMZRARIVSA-N
XLogP2.02
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4R)-1-[(2-ethylpyrazol-3-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769405
[(3R,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride
CID 120759423
[(3R,4R)-1-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride
CID 120758945
[(3R,4R)-1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769803
[(3R,4R)-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120846709
[(3R,4R)-1-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769189
[(3R,4R)-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769385
[(3R,4R)-1-[[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769743
5-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]-N-ethyl-N-methylpyridin-2-amine;hydrochloride
CID 120846718
[(3R,4R)-1-[(4-bromophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120760026
[(3R,4R)-1-[(4-iodophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759007
[(3R,4R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769359

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[(3-methylimidazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [(3R,4R)-1-[(3-methylimidazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120769175) is [(3R,4R)-1-[(3-methylimidazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [(3R,4R)-1-[(3-methylimidazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [(3R,4R)-1-[(3-methylimidazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride is Cl.Cn1cncc1CN1C[C@@H](CN)[C@H](c2ccccc2)C1.
What is the InChIKey of [(3R,4R)-1-[(3-methylimidazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is HXQXWOUXUVAPQF-XMZRARIVSA-N. The full InChI is InChI=1S/C16H22N4.ClH/c1-19-12-18-8-15(19)10-20-9-14(7-17)16(11-20)13-5-3-2-4-6-13;/h2-6,8,12,14,16H,7,9-11,17H2,1H3;1H/t14-,16+;/m1./s1.
What are the key properties of [(3R,4R)-1-[(3-methylimidazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
[(3R,4R)-1-[(3-methylimidazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 306.84 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[(3-methylimidazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120769175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).