4-bromo-1-N,1-N-dimethyl-2-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)benzene-1,2-diamine

C16H17BrN4 — CID 66416413

IUPAC4-bromo-1-N,1-N-dimethyl-2-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)benzene-1,2-diamine
SMILESCN(C)c1ccc(Br)cc1NCc1c[nH]c2ncccc12
InChIInChI=1S/C16H17BrN4/c1-21(2)15-6-5-12(17)8-14(15)19-9-11-10-20-16-13(11)4-3-7-18-16/h3-8,10,19H,9H2,1-2H3,(H,18,20)
InChIKeyFKIOJMAGAADGPY-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.00
Rot. Bonds4

About 4-bromo-1-N,1-N-dimethyl-2-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)benzene-1,2-diamine

4-bromo-1-N,1-N-dimethyl-2-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)benzene-1,2-diamine (PubChem CID 66416413) has the molecular formula C16H17BrN4 and a molecular weight of 345.24 g/mol. Its IUPAC name is 4-bromo-1-N,1-N-dimethyl-2-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N,1-N-dimethyl-2-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)benzene-1,2-diamine
PubChem CID66416413
Molecular FormulaC16H17BrN4
Molecular Weight345.24 g/mol
Exact Mass344.06
IUPAC Name4-bromo-1-N,1-N-dimethyl-2-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)benzene-1,2-diamine
SMILESCN(C)c1ccc(Br)cc1NCc1c[nH]c2ncccc12
InChIInChI=1S/C16H17BrN4/c1-21(2)15-6-5-12(17)8-14(15)19-9-11-10-20-16-13(11)4-3-7-18-16/h3-8,10,19H,9H2,1-2H3,(H,18,20)
InChIKeyFKIOJMAGAADGPY-UHFFFAOYSA-N
XLogP4.00
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-N-(1H-indol-3-ylmethyl)-1-N,1-N-dimethylbenzene-1,2-diamine
CID 60681484
4-bromo-2-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
CID 66415619
3-N,3-N,4-trimethyl-1-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)benzene-1,3-diamine
CID 115377244
4-methyl-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-3-amine
CID 66415295
4-chloro-2-methyl-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
CID 66416780
2,5-difluoro-4-methyl-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
CID 103584688
4-bromo-2-N-[(2-fluorophenyl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine
CID 43231794
4-bromo-1-N,1-N-dimethyl-2-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzene-1,2-diamine
CID 62742848
2,5-dichloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
CID 66415020
2,5-dimethoxy-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
CID 66414633
6-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine
CID 66414845
4-fluoro-2-methoxy-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
CID 66415463

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N,1-N-dimethyl-2-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N,1-N-dimethyl-2-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)benzene-1,2-diamine (CID 66416413) is 4-bromo-1-N,1-N-dimethyl-2-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N,1-N-dimethyl-2-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N,1-N-dimethyl-2-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)benzene-1,2-diamine is CN(C)c1ccc(Br)cc1NCc1c[nH]c2ncccc12.
What is the InChIKey of 4-bromo-1-N,1-N-dimethyl-2-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)benzene-1,2-diamine?
The InChIKey is FKIOJMAGAADGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4/c1-21(2)15-6-5-12(17)8-14(15)19-9-11-10-20-16-13(11)4-3-7-18-16/h3-8,10,19H,9H2,1-2H3,(H,18,20).
What are the key properties of 4-bromo-1-N,1-N-dimethyl-2-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)benzene-1,2-diamine?
4-bromo-1-N,1-N-dimethyl-2-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)benzene-1,2-diamine has a molecular weight of 345.24 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N,1-N-dimethyl-2-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 66416413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).