1-[6-amino-3-[4-(ethylaminomethyl)cyclohexa-1,3-dien-1-yl]-1-methyl-2H-pyrazin-5-yl]-N,N'-dimethylmethanediamine

C17H30N6 — CID 135270065

IUPAC1-[6-amino-3-[4-(ethylaminomethyl)cyclohexa-1,3-dien-1-yl]-1-methyl-2H-pyrazin-5-yl]-N,N'-dimethylmethanediamine
SMILESCCNCC1=CC=C(C2=NC(C(NC)NC)=C(N)N(C)C2)CC1
InChIInChI=1S/C17H30N6/c1-5-21-10-12-6-8-13(9-7-12)14-11-23(4)16(18)15(22-14)17(19-2)20-3/h6,8,17,19-21H,5,7,9-11,18H2,1-4H3
InChIKeyYJQJRERSEGNJBW-UHFFFAOYSA-N
MW318.47 g/mol
LogP0.52
Rot. Bonds7

About 1-[6-amino-3-[4-(ethylaminomethyl)cyclohexa-1,3-dien-1-yl]-1-methyl-2H-pyrazin-5-yl]-N,N'-dimethylmethanediamine

1-[6-amino-3-[4-(ethylaminomethyl)cyclohexa-1,3-dien-1-yl]-1-methyl-2H-pyrazin-5-yl]-N,N'-dimethylmethanediamine (PubChem CID 135270065) has the molecular formula C17H30N6 and a molecular weight of 318.47 g/mol. Its IUPAC name is 1-[6-amino-3-[4-(ethylaminomethyl)cyclohexa-1,3-dien-1-yl]-1-methyl-2H-pyrazin-5-yl]-N,N'-dimethylmethanediamine.

Molecular Properties

Compound Name1-[6-amino-3-[4-(ethylaminomethyl)cyclohexa-1,3-dien-1-yl]-1-methyl-2H-pyrazin-5-yl]-N,N'-dimethylmethanediamine
PubChem CID135270065
Molecular FormulaC17H30N6
Molecular Weight318.47 g/mol
Exact Mass318.25
IUPAC Name1-[6-amino-3-[4-(ethylaminomethyl)cyclohexa-1,3-dien-1-yl]-1-methyl-2H-pyrazin-5-yl]-N,N'-dimethylmethanediamine
SMILESCCNCC1=CC=C(C2=NC(C(NC)NC)=C(N)N(C)C2)CC1
InChIInChI=1S/C17H30N6/c1-5-21-10-12-6-8-13(9-7-12)14-11-23(4)16(18)15(22-14)17(19-2)20-3/h6,8,17,19-21H,5,7,9-11,18H2,1-4H3
InChIKeyYJQJRERSEGNJBW-UHFFFAOYSA-N
XLogP0.52
TPSA77.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-amino-3-[4-(ethylaminomethyl)cyclohexa-1,3-dien-1-yl]-1-methyl-2H-pyrazin-5-yl]-N,N'-dimethylmethanediamine?
The IUPAC name of 1-[6-amino-3-[4-(ethylaminomethyl)cyclohexa-1,3-dien-1-yl]-1-methyl-2H-pyrazin-5-yl]-N,N'-dimethylmethanediamine (CID 135270065) is 1-[6-amino-3-[4-(ethylaminomethyl)cyclohexa-1,3-dien-1-yl]-1-methyl-2H-pyrazin-5-yl]-N,N'-dimethylmethanediamine.
What is the SMILES notation for 1-[6-amino-3-[4-(ethylaminomethyl)cyclohexa-1,3-dien-1-yl]-1-methyl-2H-pyrazin-5-yl]-N,N'-dimethylmethanediamine?
The canonical SMILES for 1-[6-amino-3-[4-(ethylaminomethyl)cyclohexa-1,3-dien-1-yl]-1-methyl-2H-pyrazin-5-yl]-N,N'-dimethylmethanediamine is CCNCC1=CC=C(C2=NC(C(NC)NC)=C(N)N(C)C2)CC1.
What is the InChIKey of 1-[6-amino-3-[4-(ethylaminomethyl)cyclohexa-1,3-dien-1-yl]-1-methyl-2H-pyrazin-5-yl]-N,N'-dimethylmethanediamine?
The InChIKey is YJQJRERSEGNJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6/c1-5-21-10-12-6-8-13(9-7-12)14-11-23(4)16(18)15(22-14)17(19-2)20-3/h6,8,17,19-21H,5,7,9-11,18H2,1-4H3.
What are the key properties of 1-[6-amino-3-[4-(ethylaminomethyl)cyclohexa-1,3-dien-1-yl]-1-methyl-2H-pyrazin-5-yl]-N,N'-dimethylmethanediamine?
1-[6-amino-3-[4-(ethylaminomethyl)cyclohexa-1,3-dien-1-yl]-1-methyl-2H-pyrazin-5-yl]-N,N'-dimethylmethanediamine has a molecular weight of 318.47 g/mol, XLogP of 0.52, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-amino-3-[4-(ethylaminomethyl)cyclohexa-1,3-dien-1-yl]-1-methyl-2H-pyrazin-5-yl]-N,N'-dimethylmethanediamine is sourced from PubChem (CID 135270065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).