(3R,4R)-4-amino-1-[[2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidin-3-ol;dihydrochloride

C20H35Cl2N3O — CID 154905569

IUPAC(3R,4R)-4-amino-1-[[2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidin-3-ol;dihydrochloride
SMILESCc1cc(C)c(CN2C[C@@H](N)[C@H](O)C2)cc1CN1CCC(C)CC1.Cl.Cl
InChIInChI=1S/C20H33N3O.2ClH/c1-14-4-6-22(7-5-14)10-17-9-18(16(3)8-15(17)2)11-23-12-19(21)20(24)13-23;;/h8-9,14,19-20,24H,4-7,10-13,21H2,1-3H3;2*1H/t19-,20-;;/m1../s1
InChIKeyWTNWQFVDCLHAQM-WUMQWIPTSA-N
MW404.43 g/mol
LogP2.88
Rot. Bonds4

About (3R,4R)-4-amino-1-[[2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidin-3-ol;dihydrochloride

(3R,4R)-4-amino-1-[[2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidin-3-ol;dihydrochloride (PubChem CID 154905569) has the molecular formula C20H35Cl2N3O and a molecular weight of 404.43 g/mol. Its IUPAC name is (3R,4R)-4-amino-1-[[2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidin-3-ol;dihydrochloride.

Molecular Properties

Compound Name(3R,4R)-4-amino-1-[[2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidin-3-ol;dihydrochloride
PubChem CID154905569
Molecular FormulaC20H35Cl2N3O
Molecular Weight404.43 g/mol
Exact Mass403.22
IUPAC Name(3R,4R)-4-amino-1-[[2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidin-3-ol;dihydrochloride
SMILESCc1cc(C)c(CN2C[C@@H](N)[C@H](O)C2)cc1CN1CCC(C)CC1.Cl.Cl
InChIInChI=1S/C20H33N3O.2ClH/c1-14-4-6-22(7-5-14)10-17-9-18(16(3)8-15(17)2)11-23-12-19(21)20(24)13-23;;/h8-9,14,19-20,24H,4-7,10-13,21H2,1-3H3;2*1H/t19-,20-;;/m1../s1
InChIKeyWTNWQFVDCLHAQM-WUMQWIPTSA-N
XLogP2.88
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-1-[(2,4,5-trimethylphenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120909872
1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-methylpiperidine
CID 2846019
1-[[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 91838509
2-[4-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]ethanol
CID 15413989
1-[(4-fluoro-2-methylphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride
CID 120908869
(3aR,6aS)-2-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;formic acid
CID 154922775
[5-methyl-4-[(4-methylpiperidin-1-yl)methyl]thiophen-2-yl]methanamine
CID 80727522
1-[(2-methoxy-3-methylphenyl)methyl]-4-methylpiperidine
CID 142233666
(3S,4R)-4-amino-1-benzylpiperidin-3-ol;hydrochloride
CID 67227523
(3R,4R)-4-amino-1-benzylpiperidin-3-ol;dihydrochloride
CID 163338239
1-(2-methylphenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrazol-5-amine
CID 82171714
(3R,4R)-4-amino-1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-ol;hydrochloride
CID 154905409

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-amino-1-[[2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidin-3-ol;dihydrochloride?
The IUPAC name of (3R,4R)-4-amino-1-[[2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidin-3-ol;dihydrochloride (CID 154905569) is (3R,4R)-4-amino-1-[[2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidin-3-ol;dihydrochloride.
What is the SMILES notation for (3R,4R)-4-amino-1-[[2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidin-3-ol;dihydrochloride?
The canonical SMILES for (3R,4R)-4-amino-1-[[2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidin-3-ol;dihydrochloride is Cc1cc(C)c(CN2C[C@@H](N)[C@H](O)C2)cc1CN1CCC(C)CC1.Cl.Cl.
What is the InChIKey of (3R,4R)-4-amino-1-[[2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidin-3-ol;dihydrochloride?
The InChIKey is WTNWQFVDCLHAQM-WUMQWIPTSA-N. The full InChI is InChI=1S/C20H33N3O.2ClH/c1-14-4-6-22(7-5-14)10-17-9-18(16(3)8-15(17)2)11-23-12-19(21)20(24)13-23;;/h8-9,14,19-20,24H,4-7,10-13,21H2,1-3H3;2*1H/t19-,20-;;/m1../s1.
What are the key properties of (3R,4R)-4-amino-1-[[2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidin-3-ol;dihydrochloride?
(3R,4R)-4-amino-1-[[2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidin-3-ol;dihydrochloride has a molecular weight of 404.43 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-amino-1-[[2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidin-3-ol;dihydrochloride is sourced from PubChem (CID 154905569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).