1-[3-(4-bromophenyl)-3-(methylamino)propyl]pyrrolidine-3,4-diol

C14H21BrN2O2 — CID 106674093

IUPAC1-[3-(4-bromophenyl)-3-(methylamino)propyl]pyrrolidine-3,4-diol
SMILESCNC(CCN1CC(O)C(O)C1)c1ccc(Br)cc1
InChIInChI=1S/C14H21BrN2O2/c1-16-12(10-2-4-11(15)5-3-10)6-7-17-8-13(18)14(19)9-17/h2-5,12-14,16,18-19H,6-9H2,1H3
InChIKeyMDAWYFQXSZHHMN-UHFFFAOYSA-N
MW329.24 g/mol
LogP1.14
Rot. Bonds5

About 1-[3-(4-bromophenyl)-3-(methylamino)propyl]pyrrolidine-3,4-diol

1-[3-(4-bromophenyl)-3-(methylamino)propyl]pyrrolidine-3,4-diol (PubChem CID 106674093) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 1-[3-(4-bromophenyl)-3-(methylamino)propyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name1-[3-(4-bromophenyl)-3-(methylamino)propyl]pyrrolidine-3,4-diol
PubChem CID106674093
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name1-[3-(4-bromophenyl)-3-(methylamino)propyl]pyrrolidine-3,4-diol
SMILESCNC(CCN1CC(O)C(O)C1)c1ccc(Br)cc1
InChIInChI=1S/C14H21BrN2O2/c1-16-12(10-2-4-11(15)5-3-10)6-7-17-8-13(18)14(19)9-17/h2-5,12-14,16,18-19H,6-9H2,1H3
InChIKeyMDAWYFQXSZHHMN-UHFFFAOYSA-N
XLogP1.14
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-Bromobenzyl)amino]-2-methyl-1-propanol hydrochloride
CID 2951414
2-[(4-Bromobenzyl)amino]-1-butanol hydrochloride
CID 6458793
2-[((R)-1-Phenyl-ethylamino)-methyl]-pyrrolidine-3,4-diol
CID 44461885
3-[2-(4-Bromophenyl)pyrrolidin-1-yl]propan-1-ol
CID 53524507
(2R,3R,4S)-2-[(1-phenylethylamino)methyl]pyrrolidine-3,4-diol
CID 71459737
2-{[(4-Bromophenyl)methyl]amino}butan-1-ol
CID 4715988
5-(4-Bromophenyl)pyrrolidin-3-ol hydrochloride
CID 115051343
2-[(4-Bromobenzyl)amino]-2-methyl-1-propanol
CID 834068
(2S)-1-[4-[[(4-bromophenyl)methylamino]methyl]piperidin-1-yl]propan-2-ol
CID 95273110
(2S)-2-[(4-bromo-2-methylphenyl)methylamino]propan-1-ol
CID 97224907
(2S)-1-[[1-(4-bromophenyl)-2-methylpropan-2-yl]amino]-3-methoxypropan-2-ol
CID 97238492
(2R)-1-[1-(4-bromo-3-methylphenyl)ethylamino]propan-2-ol
CID 102551501

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromophenyl)-3-(methylamino)propyl]pyrrolidine-3,4-diol?
The IUPAC name of 1-[3-(4-bromophenyl)-3-(methylamino)propyl]pyrrolidine-3,4-diol (CID 106674093) is 1-[3-(4-bromophenyl)-3-(methylamino)propyl]pyrrolidine-3,4-diol.
What is the SMILES notation for 1-[3-(4-bromophenyl)-3-(methylamino)propyl]pyrrolidine-3,4-diol?
The canonical SMILES for 1-[3-(4-bromophenyl)-3-(methylamino)propyl]pyrrolidine-3,4-diol is CNC(CCN1CC(O)C(O)C1)c1ccc(Br)cc1.
What is the InChIKey of 1-[3-(4-bromophenyl)-3-(methylamino)propyl]pyrrolidine-3,4-diol?
The InChIKey is MDAWYFQXSZHHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-16-12(10-2-4-11(15)5-3-10)6-7-17-8-13(18)14(19)9-17/h2-5,12-14,16,18-19H,6-9H2,1H3.
What are the key properties of 1-[3-(4-bromophenyl)-3-(methylamino)propyl]pyrrolidine-3,4-diol?
1-[3-(4-bromophenyl)-3-(methylamino)propyl]pyrrolidine-3,4-diol has a molecular weight of 329.24 g/mol, XLogP of 1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromophenyl)-3-(methylamino)propyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 106674093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).