1-[4-bromo-2-[1-(methylamino)ethyl]phenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol

C16H26BrN3O — CID 82956437

IUPAC1-[4-bromo-2-[1-(methylamino)ethyl]phenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCNC(C)c1cc(Br)ccc1N1CC(O)CC1CN(C)C
InChIInChI=1S/C16H26BrN3O/c1-11(18-2)15-7-12(17)5-6-16(15)20-10-14(21)8-13(20)9-19(3)4/h5-7,11,13-14,18,21H,8-10H2,1-4H3
InChIKeyBVOONZKXCPDKII-UHFFFAOYSA-N
MW356.31 g/mol
LogP2.23
Rot. Bonds5

About 1-[4-bromo-2-[1-(methylamino)ethyl]phenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol

1-[4-bromo-2-[1-(methylamino)ethyl]phenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol (PubChem CID 82956437) has the molecular formula C16H26BrN3O and a molecular weight of 356.31 g/mol. Its IUPAC name is 1-[4-bromo-2-[1-(methylamino)ethyl]phenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[4-bromo-2-[1-(methylamino)ethyl]phenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
PubChem CID82956437
Molecular FormulaC16H26BrN3O
Molecular Weight356.31 g/mol
Exact Mass355.13
IUPAC Name1-[4-bromo-2-[1-(methylamino)ethyl]phenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCNC(C)c1cc(Br)ccc1N1CC(O)CC1CN(C)C
InChIInChI=1S/C16H26BrN3O/c1-11(18-2)15-7-12(17)5-6-16(15)20-10-14(21)8-13(20)9-19(3)4/h5-7,11,13-14,18,21H,8-10H2,1-4H3
InChIKeyBVOONZKXCPDKII-UHFFFAOYSA-N
XLogP2.23
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 79026695
1-[4-(aminomethyl)-2-bromophenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 82793756
5-[(dimethylamino)methyl]-1-[2-(1-hydroxypropyl)phenyl]pyrrolidin-3-ol
CID 115996022
[4-[4-bromo-2-[1-(methylamino)ethyl]phenyl]-5-methylmorpholin-2-yl]methanol
CID 82967971
1-[5-bromo-2-(2,5-dimethylmorpholin-4-yl)phenyl]-N-methylethanamine
CID 82971718
2-bromo-4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzonitrile
CID 107276480
[1-[4-bromo-2-[1-(methylamino)ethyl]phenyl]piperidin-4-yl]methanol
CID 82972414
methyl 3-amino-4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzoate
CID 66053727
5-[(dimethylamino)methyl]-1-[3-fluoro-2-(1-hydroxyethyl)phenyl]pyrrolidin-3-ol
CID 66056615
1-[5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)phenyl]-N-methylethanamine
CID 82968937
1-[5-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-N-methylethanamine
CID 82968673
3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzonitrile
CID 102816732

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-[1-(methylamino)ethyl]phenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The IUPAC name of 1-[4-bromo-2-[1-(methylamino)ethyl]phenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol (CID 82956437) is 1-[4-bromo-2-[1-(methylamino)ethyl]phenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[4-bromo-2-[1-(methylamino)ethyl]phenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[4-bromo-2-[1-(methylamino)ethyl]phenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol is CNC(C)c1cc(Br)ccc1N1CC(O)CC1CN(C)C.
What is the InChIKey of 1-[4-bromo-2-[1-(methylamino)ethyl]phenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The InChIKey is BVOONZKXCPDKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN3O/c1-11(18-2)15-7-12(17)5-6-16(15)20-10-14(21)8-13(20)9-19(3)4/h5-7,11,13-14,18,21H,8-10H2,1-4H3.
What are the key properties of 1-[4-bromo-2-[1-(methylamino)ethyl]phenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
1-[4-bromo-2-[1-(methylamino)ethyl]phenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol has a molecular weight of 356.31 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-[1-(methylamino)ethyl]phenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 82956437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).