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

C13H19BrN2O — CID 120962257

IUPAC4-[[(2-bromo-4-methylphenyl)methylamino]methyl]pyrrolidin-3-ol
SMILESCc1ccc(CNCC2CNCC2O)c(Br)c1
InChIInChI=1S/C13H19BrN2O/c1-9-2-3-10(12(14)4-9)5-15-6-11-7-16-8-13(11)17/h2-4,11,13,15-17H,5-8H2,1H3
InChIKeySEZGVCCYZJPMJI-UHFFFAOYSA-N
MW299.21 g/mol
LogP1.43
Rot. Bonds4

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

4-[[(2-bromo-4-methylphenyl)methylamino]methyl]pyrrolidin-3-ol (PubChem CID 120962257) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 4-[[(2-bromo-4-methylphenyl)methylamino]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name4-[[(2-bromo-4-methylphenyl)methylamino]methyl]pyrrolidin-3-ol
PubChem CID120962257
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name4-[[(2-bromo-4-methylphenyl)methylamino]methyl]pyrrolidin-3-ol
SMILESCc1ccc(CNCC2CNCC2O)c(Br)c1
InChIInChI=1S/C13H19BrN2O/c1-9-2-3-10(12(14)4-9)5-15-6-11-7-16-8-13(11)17/h2-4,11,13,15-17H,5-8H2,1H3
InChIKeySEZGVCCYZJPMJI-UHFFFAOYSA-N
XLogP1.43
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(4-bromo-2-methylphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962614
4-[[(3-bromo-4-methylphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120963056
4-[[(2-bromo-5-hydroxy-4-methoxyphenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120962889
4-[[(2-methyl-3-pyridinyl)methylamino]methyl]pyrrolidin-3-ol
CID 120961741
4-[[(5-methyl-2-pyridinyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120961758
4-[[(4-chloro-3-methylphenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120962643
4-[[(4-bromo-5-chlorothiophen-2-yl)methylamino]methyl]pyrrolidin-3-ol
CID 120962467
2-[(2-bromo-4-methylphenyl)methylamino]-1-cyclopropylethanol
CID 115556791
1-[(2-bromo-4-methylphenyl)methylamino]-2-methylpropan-2-ol
CID 84589778
4-[[[1-(4-bromophenyl)-3-propan-2-ylpyrazol-4-yl]methylamino]methyl]pyrrolidin-3-ol
CID 120962385
4-[[[1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazol-4-yl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962970
4-[[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methylamino]methyl]pyrrolidin-3-ol
CID 120962125

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-bromo-4-methylphenyl)methylamino]methyl]pyrrolidin-3-ol?
The IUPAC name of 4-[[(2-bromo-4-methylphenyl)methylamino]methyl]pyrrolidin-3-ol (CID 120962257) is 4-[[(2-bromo-4-methylphenyl)methylamino]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 4-[[(2-bromo-4-methylphenyl)methylamino]methyl]pyrrolidin-3-ol?
The canonical SMILES for 4-[[(2-bromo-4-methylphenyl)methylamino]methyl]pyrrolidin-3-ol is Cc1ccc(CNCC2CNCC2O)c(Br)c1.
What is the InChIKey of 4-[[(2-bromo-4-methylphenyl)methylamino]methyl]pyrrolidin-3-ol?
The InChIKey is SEZGVCCYZJPMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-9-2-3-10(12(14)4-9)5-15-6-11-7-16-8-13(11)17/h2-4,11,13,15-17H,5-8H2,1H3.
What are the key properties of 4-[[(2-bromo-4-methylphenyl)methylamino]methyl]pyrrolidin-3-ol?
4-[[(2-bromo-4-methylphenyl)methylamino]methyl]pyrrolidin-3-ol has a molecular weight of 299.21 g/mol, XLogP of 1.43, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-bromo-4-methylphenyl)methylamino]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 120962257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).