methyl 3-[(3-bromophenyl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]propanoate;hydrochloride

C17H26BrClN2O2 — CID 120905443

IUPACmethyl 3-[(3-bromophenyl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]propanoate;hydrochloride
SMILESCOC(=O)CCN(Cc1cccc(Br)c1)CC1(C)CCNC1.Cl
InChIInChI=1S/C17H25BrN2O2.ClH/c1-17(7-8-19-12-17)13-20(9-6-16(21)22-2)11-14-4-3-5-15(18)10-14;/h3-5,10,19H,6-9,11-13H2,1-2H3;1H
InChIKeyXSFNXMLMJAEGBV-UHFFFAOYSA-N
MW405.76 g/mol
LogP3.24
Rot. Bonds7

About methyl 3-[(3-bromophenyl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]propanoate;hydrochloride

methyl 3-[(3-bromophenyl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]propanoate;hydrochloride (PubChem CID 120905443) has the molecular formula C17H26BrClN2O2 and a molecular weight of 405.76 g/mol. Its IUPAC name is methyl 3-[(3-bromophenyl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[(3-bromophenyl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]propanoate;hydrochloride
PubChem CID120905443
Molecular FormulaC17H26BrClN2O2
Molecular Weight405.76 g/mol
Exact Mass404.09
IUPAC Namemethyl 3-[(3-bromophenyl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]propanoate;hydrochloride
SMILESCOC(=O)CCN(Cc1cccc(Br)c1)CC1(C)CCNC1.Cl
InChIInChI=1S/C17H25BrN2O2.ClH/c1-17(7-8-19-12-17)13-20(9-6-16(21)22-2)11-14-4-3-5-15(18)10-14;/h3-5,10,19H,6-9,11-13H2,1-2H3;1H
InChIKeyXSFNXMLMJAEGBV-UHFFFAOYSA-N
XLogP3.24
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.76
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(3-bromophenyl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]propanoate
CID 120905444
methyl 3-[ethyl-[(3-methylpyrrolidin-3-yl)methyl]amino]propanoate
CID 120899081
N-[(3-bromophenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 63143655
methyl 3-[3-[(3-methylpyrrolidin-3-yl)methoxy]phenyl]propanoate
CID 144899240
N-methyl-2-[(3-methylpyrrolidin-3-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]acetamide
CID 120903624
methyl 2-[ethyl-[(3-methylpyrrolidin-3-yl)methyl]amino]acetate;hydrochloride
CID 120899891
N-[2-[(3-methylpyrrolidin-3-yl)methyl-(thiophen-3-ylmethyl)amino]ethyl]acetamide
CID 120905800
1-(3-methoxyphenyl)-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine
CID 55164971
methyl 4-[(3-bromophenyl)methyl-methylamino]-4-oxobutanoate
CID 94721985
methyl 1-[[(3-bromophenyl)methyl-methylamino]methyl]cyclopropane-1-carboxylate
CID 115247625
N-[(3-chlorophenyl)methyl]-N-[(3-methylpyrrolidin-3-yl)methyl]propan-2-amine;hydrochloride
CID 120898515
2-(3-bromophenyl)-1-(4-methylpiperidin-4-yl)ethanone
CID 116567658

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-bromophenyl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]propanoate;hydrochloride?
The IUPAC name of methyl 3-[(3-bromophenyl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]propanoate;hydrochloride (CID 120905443) is methyl 3-[(3-bromophenyl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[(3-bromophenyl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]propanoate;hydrochloride?
The canonical SMILES for methyl 3-[(3-bromophenyl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]propanoate;hydrochloride is COC(=O)CCN(Cc1cccc(Br)c1)CC1(C)CCNC1.Cl.
What is the InChIKey of methyl 3-[(3-bromophenyl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]propanoate;hydrochloride?
The InChIKey is XSFNXMLMJAEGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O2.ClH/c1-17(7-8-19-12-17)13-20(9-6-16(21)22-2)11-14-4-3-5-15(18)10-14;/h3-5,10,19H,6-9,11-13H2,1-2H3;1H.
What are the key properties of methyl 3-[(3-bromophenyl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]propanoate;hydrochloride?
methyl 3-[(3-bromophenyl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]propanoate;hydrochloride has a molecular weight of 405.76 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-bromophenyl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]propanoate;hydrochloride is sourced from PubChem (CID 120905443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).