(3S,4R)-1-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride

C18H22ClFN2 — CID 120770001

IUPAC(3S,4R)-1-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCc1ccc(CN2C[C@@H](N)[C@H](c3ccccc3)C2)cc1F.Cl
InChIInChI=1S/C18H21FN2.ClH/c1-13-7-8-14(9-17(13)19)10-21-11-16(18(20)12-21)15-5-3-2-4-6-15;/h2-9,16,18H,10-12,20H2,1H3;1H/t16-,18+;/m0./s1
InChIKeyAAEHHOOCUSTJQV-KUGOCAJQSA-N
MW320.84 g/mol
LogP3.48
Rot. Bonds3

About (3S,4R)-1-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride

(3S,4R)-1-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride (PubChem CID 120770001) has the molecular formula C18H22ClFN2 and a molecular weight of 320.84 g/mol. Its IUPAC name is (3S,4R)-1-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-1-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
PubChem CID120770001
Molecular FormulaC18H22ClFN2
Molecular Weight320.84 g/mol
Exact Mass320.15
IUPAC Name(3S,4R)-1-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCc1ccc(CN2C[C@@H](N)[C@H](c3ccccc3)C2)cc1F.Cl
InChIInChI=1S/C18H21FN2.ClH/c1-13-7-8-14(9-17(13)19)10-21-11-16(18(20)12-21)15-5-3-2-4-6-15;/h2-9,16,18H,10-12,20H2,1H3;1H/t16-,18+;/m0./s1
InChIKeyAAEHHOOCUSTJQV-KUGOCAJQSA-N
XLogP3.48
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4R)-1-[(2-methylquinolin-6-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120846809
(4R)-1-benzyl-4-(3,5-difluorophenyl)pyrrolidin-3-amine
CID 146550494
(3S,4R)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120846823
(3S,4R)-1-[[3-(2-methoxyethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770211
(3S,4R)-1-[(1-methylbenzimidazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770285
(3S,4R)-1-[(2,4-dimethylphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770244
(3S,4R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770008
(3S,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120761188
(3S,4R)-1-[[4-(2-methoxyethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine
CID 120770232
(3S,4R)-1-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770389
(3S,4R)-1-[(5-bromothiophen-3-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120760875
(3S,4R)-1-[(2-bromo-4-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120761348

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S,4R)-1-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride (CID 120770001) is (3S,4R)-1-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S,4R)-1-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S,4R)-1-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride is Cc1ccc(CN2C[C@@H](N)[C@H](c3ccccc3)C2)cc1F.Cl.
What is the InChIKey of (3S,4R)-1-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The InChIKey is AAEHHOOCUSTJQV-KUGOCAJQSA-N. The full InChI is InChI=1S/C18H21FN2.ClH/c1-13-7-8-14(9-17(13)19)10-21-11-16(18(20)12-21)15-5-3-2-4-6-15;/h2-9,16,18H,10-12,20H2,1H3;1H/t16-,18+;/m0./s1.
What are the key properties of (3S,4R)-1-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
(3S,4R)-1-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride has a molecular weight of 320.84 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120770001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).