4-[[(4-bromo-2-methylphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride

C13H20BrClN2O — CID 120962614

IUPAC4-[[(4-bromo-2-methylphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
SMILESCc1cc(Br)ccc1CNCC1CNCC1O.Cl
InChIInChI=1S/C13H19BrN2O.ClH/c1-9-4-12(14)3-2-10(9)5-15-6-11-7-16-8-13(11)17;/h2-4,11,13,15-17H,5-8H2,1H3;1H
InChIKeyMNMVLNDPFAOQPT-UHFFFAOYSA-N
MW335.67 g/mol
LogP1.85
Rot. Bonds4

About 4-[[(4-bromo-2-methylphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride

4-[[(4-bromo-2-methylphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride (PubChem CID 120962614) has the molecular formula C13H20BrClN2O and a molecular weight of 335.67 g/mol. Its IUPAC name is 4-[[(4-bromo-2-methylphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride.

Molecular Properties

Compound Name4-[[(4-bromo-2-methylphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
PubChem CID120962614
Molecular FormulaC13H20BrClN2O
Molecular Weight335.67 g/mol
Exact Mass334.04
IUPAC Name4-[[(4-bromo-2-methylphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
SMILESCc1cc(Br)ccc1CNCC1CNCC1O.Cl
InChIInChI=1S/C13H19BrN2O.ClH/c1-9-4-12(14)3-2-10(9)5-15-6-11-7-16-8-13(11)17;/h2-4,11,13,15-17H,5-8H2,1H3;1H
InChIKeyMNMVLNDPFAOQPT-UHFFFAOYSA-N
XLogP1.85
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.67
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2-bromo-4-methylphenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120962257
4-[[(3-bromo-4-methylphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120963056
4-[[[1-(4-bromophenyl)-3-propan-2-ylpyrazol-4-yl]methylamino]methyl]pyrrolidin-3-ol
CID 120962385
4-[[(4-chloro-3-methylphenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120962643
4-[[(2-methyl-3-pyridinyl)methylamino]methyl]pyrrolidin-3-ol
CID 120961741
4-[[[5-(4-bromophenyl)-1H-imidazol-2-yl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962048
4-[[[5-(3-bromophenyl)-1H-imidazol-2-yl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962296
4-[[2-(3-bromophenyl)propylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120961922
4-[[(2-bromo-5-hydroxy-4-methoxyphenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120962889
4-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]pyrrolidin-3-ol
CID 120962107
4-[[(5-methyl-2-pyridinyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120961758
4-[[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962374

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-bromo-2-methylphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride?
The IUPAC name of 4-[[(4-bromo-2-methylphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride (CID 120962614) is 4-[[(4-bromo-2-methylphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride.
What is the SMILES notation for 4-[[(4-bromo-2-methylphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride?
The canonical SMILES for 4-[[(4-bromo-2-methylphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride is Cc1cc(Br)ccc1CNCC1CNCC1O.Cl.
What is the InChIKey of 4-[[(4-bromo-2-methylphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride?
The InChIKey is MNMVLNDPFAOQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O.ClH/c1-9-4-12(14)3-2-10(9)5-15-6-11-7-16-8-13(11)17;/h2-4,11,13,15-17H,5-8H2,1H3;1H.
What are the key properties of 4-[[(4-bromo-2-methylphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride?
4-[[(4-bromo-2-methylphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride has a molecular weight of 335.67 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-bromo-2-methylphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride is sourced from PubChem (CID 120962614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).