N-benzyl-1-but-3-enyl-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride

C20H24ClN3 — CID 67142843

IUPACN-benzyl-1-but-3-enyl-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride
SMILESC=CCCn1c(C)c(C)c2ccnc(NCc3ccccc3)c21.Cl
InChIInChI=1S/C20H23N3.ClH/c1-4-5-13-23-16(3)15(2)18-11-12-21-20(19(18)23)22-14-17-9-7-6-8-10-17;/h4,6-12H,1,5,13-14H2,2-3H3,(H,21,22);1H
InChIKeyFTDASDLLHMOIPD-UHFFFAOYSA-N
MW341.89 g/mol
LogP5.26
Rot. Bonds6

About N-benzyl-1-but-3-enyl-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride

N-benzyl-1-but-3-enyl-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride (PubChem CID 67142843) has the molecular formula C20H24ClN3 and a molecular weight of 341.89 g/mol. Its IUPAC name is N-benzyl-1-but-3-enyl-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride.

Molecular Properties

Compound NameN-benzyl-1-but-3-enyl-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride
PubChem CID67142843
Molecular FormulaC20H24ClN3
Molecular Weight341.89 g/mol
Exact Mass341.17
IUPAC NameN-benzyl-1-but-3-enyl-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride
SMILESC=CCCn1c(C)c(C)c2ccnc(NCc3ccccc3)c21.Cl
InChIInChI=1S/C20H23N3.ClH/c1-4-5-13-23-16(3)15(2)18-11-12-21-20(19(18)23)22-14-17-9-7-6-8-10-17;/h4,6-12H,1,5,13-14H2,2-3H3,(H,21,22);1H
InChIKeyFTDASDLLHMOIPD-UHFFFAOYSA-N
XLogP5.26
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.89
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-but-3-enyl-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride?
The IUPAC name of N-benzyl-1-but-3-enyl-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride (CID 67142843) is N-benzyl-1-but-3-enyl-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride.
What is the SMILES notation for N-benzyl-1-but-3-enyl-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride?
The canonical SMILES for N-benzyl-1-but-3-enyl-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride is C=CCCn1c(C)c(C)c2ccnc(NCc3ccccc3)c21.Cl.
What is the InChIKey of N-benzyl-1-but-3-enyl-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride?
The InChIKey is FTDASDLLHMOIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3.ClH/c1-4-5-13-23-16(3)15(2)18-11-12-21-20(19(18)23)22-14-17-9-7-6-8-10-17;/h4,6-12H,1,5,13-14H2,2-3H3,(H,21,22);1H.
What are the key properties of N-benzyl-1-but-3-enyl-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride?
N-benzyl-1-but-3-enyl-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride has a molecular weight of 341.89 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-but-3-enyl-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride is sourced from PubChem (CID 67142843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).