2-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]indolizine-1-carbonitrile

C19H18BrN3O — CID 16605553

IUPAC2-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]indolizine-1-carbonitrile
SMILESCOc1ccc(Br)cc1CN(C)Cc1cn2ccccc2c1C#N
InChIInChI=1S/C19H18BrN3O/c1-22(11-14-9-16(20)6-7-19(14)24-2)12-15-13-23-8-4-3-5-18(23)17(15)10-21/h3-9,13H,11-12H2,1-2H3
InChIKeyHEEWNCYWZFEHNA-UHFFFAOYSA-N
MW384.28 g/mol
LogP4.21
Rot. Bonds5

About 2-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]indolizine-1-carbonitrile

2-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]indolizine-1-carbonitrile (PubChem CID 16605553) has the molecular formula C19H18BrN3O and a molecular weight of 384.28 g/mol. Its IUPAC name is 2-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]indolizine-1-carbonitrile.

Molecular Properties

Compound Name2-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]indolizine-1-carbonitrile
PubChem CID16605553
Molecular FormulaC19H18BrN3O
Molecular Weight384.28 g/mol
Exact Mass383.06
IUPAC Name2-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]indolizine-1-carbonitrile
SMILESCOc1ccc(Br)cc1CN(C)Cc1cn2ccccc2c1C#N
InChIInChI=1S/C19H18BrN3O/c1-22(11-14-9-16(20)6-7-19(14)24-2)12-15-13-23-8-4-3-5-18(23)17(15)10-21/h3-9,13H,11-12H2,1-2H3
InChIKeyHEEWNCYWZFEHNA-UHFFFAOYSA-N
XLogP4.21
TPSA40.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[methyl(naphthalen-2-ylmethyl)amino]methyl]indolizine-1-carbonitrile
CID 18133543
methyl 3-[(1-cyanoindolizin-2-yl)methyl-methylamino]propanoate
CID 62012449
2-[(4-bromo-2-chlorophenoxy)methyl]indolizine-1-carbonitrile
CID 16582219
2-[[bis(2-methoxyethyl)amino]methyl]indolizine-1-carbonitrile
CID 134011008
2-[[5-hydroxypentyl(methyl)amino]methyl]indolizine-1-carbonitrile
CID 107203739
methyl 5-[[(1-cyanoindolizin-2-yl)methyl-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 134036744
2-[[2-hydroxypropyl(propan-2-yl)amino]methyl]indolizine-1-carbonitrile
CID 111107834
2-[(1-cyanoindolizin-2-yl)methyl-methylamino]-N,N-diethylacetamide
CID 51075149
1-(5-bromo-2-methoxyphenyl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]methanamine
CID 24594012
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]indolizine-1-carbonitrile
CID 71899956
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-2-phenylethanamine
CID 782861
(1-cyanoindolizin-2-yl)methyl 3-bromo-4-ethoxy-5-methoxybenzoate
CID 16617055

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]indolizine-1-carbonitrile?
The IUPAC name of 2-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]indolizine-1-carbonitrile (CID 16605553) is 2-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]indolizine-1-carbonitrile.
What is the SMILES notation for 2-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]indolizine-1-carbonitrile?
The canonical SMILES for 2-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]indolizine-1-carbonitrile is COc1ccc(Br)cc1CN(C)Cc1cn2ccccc2c1C#N.
What is the InChIKey of 2-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]indolizine-1-carbonitrile?
The InChIKey is HEEWNCYWZFEHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O/c1-22(11-14-9-16(20)6-7-19(14)24-2)12-15-13-23-8-4-3-5-18(23)17(15)10-21/h3-9,13H,11-12H2,1-2H3.
What are the key properties of 2-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]indolizine-1-carbonitrile?
2-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]indolizine-1-carbonitrile has a molecular weight of 384.28 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]indolizine-1-carbonitrile is sourced from PubChem (CID 16605553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).