2,5-dimethoxy-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline

C16H17N3O2 — CID 66414633

IUPAC2,5-dimethoxy-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
SMILESCOc1ccc(OC)c(NCc2c[nH]c3ncccc23)c1
InChIInChI=1S/C16H17N3O2/c1-20-12-5-6-15(21-2)14(8-12)18-9-11-10-19-16-13(11)4-3-7-17-16/h3-8,10,18H,9H2,1-2H3,(H,17,19)
InChIKeyRUYOLBFBTICHGT-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.19
Rot. Bonds5

About 2,5-dimethoxy-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline

2,5-dimethoxy-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline (PubChem CID 66414633) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2,5-dimethoxy-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline.

Molecular Properties

Compound Name2,5-dimethoxy-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
PubChem CID66414633
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name2,5-dimethoxy-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
SMILESCOc1ccc(OC)c(NCc2c[nH]c3ncccc23)c1
InChIInChI=1S/C16H17N3O2/c1-20-12-5-6-15(21-2)14(8-12)18-9-11-10-19-16-13(11)4-3-7-17-16/h3-8,10,18H,9H2,1-2H3,(H,17,19)
InChIKeyRUYOLBFBTICHGT-UHFFFAOYSA-N
XLogP3.19
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-2-methoxy-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
CID 66415463
(1R)-1-(3-methoxyphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine
CID 81381224
3-(2,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 58087195
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
2,5-dichloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
CID 66415020
6-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine
CID 66414845
N-[(2-bromophenyl)methyl]-2,5-dimethoxyaniline
CID 23767629
N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2,5-dimethoxyaniline
CID 68722559
4-bromo-2-chloro-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
CID 66415619
4-bromo-1-N,1-N-dimethyl-2-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)benzene-1,2-diamine
CID 66416413

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethoxy-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline?
The IUPAC name of 2,5-dimethoxy-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline (CID 66414633) is 2,5-dimethoxy-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline.
What is the SMILES notation for 2,5-dimethoxy-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline?
The canonical SMILES for 2,5-dimethoxy-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline is COc1ccc(OC)c(NCc2c[nH]c3ncccc23)c1.
What is the InChIKey of 2,5-dimethoxy-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline?
The InChIKey is RUYOLBFBTICHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-20-12-5-6-15(21-2)14(8-12)18-9-11-10-19-16-13(11)4-3-7-17-16/h3-8,10,18H,9H2,1-2H3,(H,17,19).
What are the key properties of 2,5-dimethoxy-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline?
2,5-dimethoxy-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline has a molecular weight of 283.33 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethoxy-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline is sourced from PubChem (CID 66414633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).